N-(cyanomethyl)-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C19H16F2N6O — CID 87177917

IUPACN-(cyanomethyl)-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESN#CCNC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12
InChIInChI=1S/C19H16F2N6O/c20-12-3-4-15(21)13(10-12)16-2-1-8-26(16)17-5-9-27-18(25-17)14(11-24-27)19(28)23-7-6-22/h3-5,9-11,16H,1-2,7-8H2,(H,23,28)/t16-/m1/s1
InChIKeyLEOYYKMTNGOPRD-MRXNPFEDSA-N
MW382.37 g/mol
LogP2.60
Rot. Bonds4

About N-(cyanomethyl)-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-(cyanomethyl)-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 87177917) has the molecular formula C19H16F2N6O and a molecular weight of 382.37 g/mol. Its IUPAC name is N-(cyanomethyl)-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID87177917
Molecular FormulaC19H16F2N6O
Molecular Weight382.37 g/mol
Exact Mass382.14
IUPAC NameN-(cyanomethyl)-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESN#CCNC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12
InChIInChI=1S/C19H16F2N6O/c20-12-3-4-15(21)13(10-12)16-2-1-8-26(16)17-5-9-27-18(25-17)14(11-24-27)19(28)23-7-6-22/h3-5,9-11,16H,1-2,7-8H2,(H,23,28)/t16-/m1/s1
InChIKeyLEOYYKMTNGOPRD-MRXNPFEDSA-N
XLogP2.60
TPSA86.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(cyanomethyl)-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 87177917) is N-(cyanomethyl)-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(cyanomethyl)-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is N#CCNC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12.
What is the InChIKey of N-(cyanomethyl)-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is LEOYYKMTNGOPRD-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H16F2N6O/c20-12-3-4-15(21)13(10-12)16-2-1-8-26(16)17-5-9-27-18(25-17)14(11-24-27)19(28)23-7-6-22/h3-5,9-11,16H,1-2,7-8H2,(H,23,28)/t16-/m1/s1.
What are the key properties of N-(cyanomethyl)-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-(cyanomethyl)-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 382.37 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 87177917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).