5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2-methylbutane

C37H31Cl2F12N11O — CID 162137924

IUPAC5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2-methylbutane
SMILESCC(Nc1c(-c2ncccc2C(F)(F)F)c(Cl)nc2c(C#N)cnn12)C(F)(F)F.CC(Nc1c(-c2ncccc2C(F)(F)F)c(Cl)nc2c(C=O)cnn12)C(F)(F)F.CCC(C)C
InChIInChI=1S/C16H9ClF6N6.C16H10ClF6N5O.C5H12/c1-7(15(18,19)20)27-14-10(11-9(16(21,22)23)3-2-4-25-11)12(17)28-13-8(5-24)6-26-29(13)14;1-7(15(18,19)20)26-14-10(11-9(16(21,22)23)3-2-4-24-11)12(17)27-13-8(6-29)5-25-28(13)14;1-4-5(2)3/h2-4,6-7,27H,1H3;2-7,26H,1H3;5H,4H2,1-3H3
InChIKeyZJNOSILZXZXGKD-UHFFFAOYSA-N
MW944.61 g/mol
LogP11.39
Rot. Bonds8

About 5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2-methylbutane

5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2-methylbutane (PubChem CID 162137924) has the molecular formula C37H31Cl2F12N11O and a molecular weight of 944.61 g/mol. Its IUPAC name is 5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2-methylbutane.

Molecular Properties

Compound Name5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2-methylbutane
PubChem CID162137924
Molecular FormulaC37H31Cl2F12N11O
Molecular Weight944.61 g/mol
Exact Mass943.19
IUPAC Name5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2-methylbutane
SMILESCC(Nc1c(-c2ncccc2C(F)(F)F)c(Cl)nc2c(C#N)cnn12)C(F)(F)F.CC(Nc1c(-c2ncccc2C(F)(F)F)c(Cl)nc2c(C=O)cnn12)C(F)(F)F.CCC(C)C
InChIInChI=1S/C16H9ClF6N6.C16H10ClF6N5O.C5H12/c1-7(15(18,19)20)27-14-10(11-9(16(21,22)23)3-2-4-25-11)12(17)28-13-8(5-24)6-26-29(13)14;1-7(15(18,19)20)26-14-10(11-9(16(21,22)23)3-2-4-24-11)12(17)27-13-8(6-29)5-25-28(13)14;1-4-5(2)3/h2-4,6-7,27H,1H3;2-7,26H,1H3;5H,4H2,1-3H3
InChIKeyZJNOSILZXZXGKD-UHFFFAOYSA-N
XLogP11.39
TPSA151.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500944.61
LogP ≤ 511.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2-methylbutane with MolForge

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Related Compounds

[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 119098962
US11072619, Example 10
CID 142469258
N-[1-(5-methyl-2-pyridinyl)-3-piperidin-4-ylpyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68328136
N-[3-[1-(4-cyanocyclohexyl)piperidin-4-yl]-1-(5-methyl-2-pyridinyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68328501
N-[3-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1-(5-methyl-2-pyridinyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68328946
N-[2-(5-methylpyridin-2-yl)-5-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68328978
N-[3-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-1-(5-methyl-2-pyridinyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68357978
N-[3-[1-(1-ethylpiperidin-4-yl)piperidin-4-yl]-1-(5-methyl-2-pyridinyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90272130
US11072619, Example 6
CID 142469269
US11072619, Example 12
CID 142469270
US10065963, Example 56
CID 129097438
US10065963, Example 163
CID 129097524

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2-methylbutane?
The IUPAC name of 5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2-methylbutane (CID 162137924) is 5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2-methylbutane.
What is the SMILES notation for 5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2-methylbutane?
The canonical SMILES for 5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2-methylbutane is CC(Nc1c(-c2ncccc2C(F)(F)F)c(Cl)nc2c(C#N)cnn12)C(F)(F)F.CC(Nc1c(-c2ncccc2C(F)(F)F)c(Cl)nc2c(C=O)cnn12)C(F)(F)F.CCC(C)C.
What is the InChIKey of 5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2-methylbutane?
The InChIKey is ZJNOSILZXZXGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF6N6.C16H10ClF6N5O.C5H12/c1-7(15(18,19)20)27-14-10(11-9(16(21,22)23)3-2-4-25-11)12(17)28-13-8(5-24)6-26-29(13)14;1-7(15(18,19)20)26-14-10(11-9(16(21,22)23)3-2-4-24-11)12(17)27-13-8(6-29)5-25-28(13)14;1-4-5(2)3/h2-4,6-7,27H,1H3;2-7,26H,1H3;5H,4H2,1-3H3.
What are the key properties of 5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2-methylbutane?
5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2-methylbutane has a molecular weight of 944.61 g/mol, XLogP of 11.39, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2-methylbutane is sourced from PubChem (CID 162137924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).