N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]cyclopropanecarboxamide

C21H16F3N7O — CID 126537547

IUPACN-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]cyclopropanecarboxamide
SMILESO=C(Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nc3[nH]ccc23)ccn1)C1CC1
InChIInChI=1S/C21H16F3N7O/c22-21(23,24)15-3-1-2-14(28-15)19-30-17-13(7-9-26-17)18(31-19)27-12-6-8-25-16(10-12)29-20(32)11-4-5-11/h1-3,6-11H,4-5H2,(H3,25,26,27,29,30,31,32)
InChIKeyRWIZWKXJKLBCDI-UHFFFAOYSA-N
MW439.40 g/mol
LogP4.53
Rot. Bonds5

About N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]cyclopropanecarboxamide

N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 126537547) has the molecular formula C21H16F3N7O and a molecular weight of 439.40 g/mol. Its IUPAC name is N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]cyclopropanecarboxamide
PubChem CID126537547
Molecular FormulaC21H16F3N7O
Molecular Weight439.40 g/mol
Exact Mass439.14
IUPAC NameN-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]cyclopropanecarboxamide
SMILESO=C(Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nc3[nH]ccc23)ccn1)C1CC1
InChIInChI=1S/C21H16F3N7O/c22-21(23,24)15-3-1-2-14(28-15)19-30-17-13(7-9-26-17)18(31-19)27-12-6-8-25-16(10-12)29-20(32)11-4-5-11/h1-3,6-11H,4-5H2,(H3,25,26,27,29,30,31,32)
InChIKeyRWIZWKXJKLBCDI-UHFFFAOYSA-N
XLogP4.53
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]cyclopropanecarboxamide (CID 126537547) is N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]cyclopropanecarboxamide is O=C(Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nc3[nH]ccc23)ccn1)C1CC1.
What is the InChIKey of N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]cyclopropanecarboxamide?
The InChIKey is RWIZWKXJKLBCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N7O/c22-21(23,24)15-3-1-2-14(28-15)19-30-17-13(7-9-26-17)18(31-19)27-12-6-8-25-16(10-12)29-20(32)11-4-5-11/h1-3,6-11H,4-5H2,(H3,25,26,27,29,30,31,32).
What are the key properties of N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]cyclopropanecarboxamide?
N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 439.40 g/mol, XLogP of 4.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 126537547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).