1-[4-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperazin-1-yl]ethanone

C33H35ClF6N10O — CID 59614337

IUPAC1-[4-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1c1nc(N2CCN(C(C)=O)CC2)ncc1Cl
InChIInChI=1S/C33H35ClF6N10O/c1-4-26-12-27(19-49(26)29-28(34)16-43-31(45-29)48-7-5-47(6-8-48)20(2)51)50(30-41-13-22(14-42-30)23-15-44-46(3)18-23)17-21-9-24(32(35,36)37)11-25(10-21)33(38,39)40/h9-11,13-16,18,26-27H,4-8,12,17,19H2,1-3H3/t26-,27+/m1/s1
InChIKeyCOQUAMCTNVLMBT-SXOMAYOGSA-N
MW737.15 g/mol
LogP6.09
Rot. Bonds8

About 1-[4-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperazin-1-yl]ethanone

1-[4-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 59614337) has the molecular formula C33H35ClF6N10O and a molecular weight of 737.15 g/mol. Its IUPAC name is 1-[4-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID59614337
Molecular FormulaC33H35ClF6N10O
Molecular Weight737.15 g/mol
Exact Mass736.26
IUPAC Name1-[4-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1c1nc(N2CCN(C(C)=O)CC2)ncc1Cl
InChIInChI=1S/C33H35ClF6N10O/c1-4-26-12-27(19-49(26)29-28(34)16-43-31(45-29)48-7-5-47(6-8-48)20(2)51)50(30-41-13-22(14-42-30)23-15-44-46(3)18-23)17-21-9-24(32(35,36)37)11-25(10-21)33(38,39)40/h9-11,13-16,18,26-27H,4-8,12,17,19H2,1-3H3/t26-,27+/m1/s1
InChIKeyCOQUAMCTNVLMBT-SXOMAYOGSA-N
XLogP6.09
TPSA99.41 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.15
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperazin-1-yl]ethanone (CID 59614337) is 1-[4-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperazin-1-yl]ethanone is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1c1nc(N2CCN(C(C)=O)CC2)ncc1Cl.
What is the InChIKey of 1-[4-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is COQUAMCTNVLMBT-SXOMAYOGSA-N. The full InChI is InChI=1S/C33H35ClF6N10O/c1-4-26-12-27(19-49(26)29-28(34)16-43-31(45-29)48-7-5-47(6-8-48)20(2)51)50(30-41-13-22(14-42-30)23-15-44-46(3)18-23)17-21-9-24(32(35,36)37)11-25(10-21)33(38,39)40/h9-11,13-16,18,26-27H,4-8,12,17,19H2,1-3H3/t26-,27+/m1/s1.
What are the key properties of 1-[4-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperazin-1-yl]ethanone?
1-[4-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 737.15 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 59614337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).