N-[(3R)-1-benzylpyrrolidin-3-yl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazole-4-carboxamide

C27H27FN6O2 — CID 42482851

IUPACN-[(3R)-1-benzylpyrrolidin-3-yl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazole-4-carboxamide
SMILESCOCc1c(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cnn1-c1nccc(-c2ccccc2F)n1
InChIInChI=1S/C27H27FN6O2/c1-36-18-25-22(26(35)31-20-12-14-33(17-20)16-19-7-3-2-4-8-19)15-30-34(25)27-29-13-11-24(32-27)21-9-5-6-10-23(21)28/h2-11,13,15,20H,12,14,16-18H2,1H3,(H,31,35)/t20-/m1/s1
InChIKeyXAWIXYWYVAKXBI-HXUWFJFHSA-N
MW486.55 g/mol
LogP3.62
Rot. Bonds8

About N-[(3R)-1-benzylpyrrolidin-3-yl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazole-4-carboxamide

N-[(3R)-1-benzylpyrrolidin-3-yl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazole-4-carboxamide (PubChem CID 42482851) has the molecular formula C27H27FN6O2 and a molecular weight of 486.55 g/mol. Its IUPAC name is N-[(3R)-1-benzylpyrrolidin-3-yl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-benzylpyrrolidin-3-yl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazole-4-carboxamide
PubChem CID42482851
Molecular FormulaC27H27FN6O2
Molecular Weight486.55 g/mol
Exact Mass486.22
IUPAC NameN-[(3R)-1-benzylpyrrolidin-3-yl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazole-4-carboxamide
SMILESCOCc1c(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cnn1-c1nccc(-c2ccccc2F)n1
InChIInChI=1S/C27H27FN6O2/c1-36-18-25-22(26(35)31-20-12-14-33(17-20)16-19-7-3-2-4-8-19)15-30-34(25)27-29-13-11-24(32-27)21-9-5-6-10-23(21)28/h2-11,13,15,20H,12,14,16-18H2,1H3,(H,31,35)/t20-/m1/s1
InChIKeyXAWIXYWYVAKXBI-HXUWFJFHSA-N
XLogP3.62
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

US11180484, Example 28
CID 139301835
US11180484, Example 27
CID 139301864
US11180484, Reference Example H
CID 121365143
US11180484, Example 4
CID 139301833
US11180484, Example 26
CID 139301863
US11180484, Example 10
CID 139301874
US11180484, Example 49
CID 132191131
US11208400, Example 545
CID 142322163
US11208400, Example 528
CID 142754037
US11208400, Example 557
CID 142754092
US11613527, Example 157
CID 156069929
N-[(1S)-1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N,1-dimethylpyrrolidine-3-carboxamide
CID 163259765

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-benzylpyrrolidin-3-yl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(3R)-1-benzylpyrrolidin-3-yl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazole-4-carboxamide (CID 42482851) is N-[(3R)-1-benzylpyrrolidin-3-yl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(3R)-1-benzylpyrrolidin-3-yl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(3R)-1-benzylpyrrolidin-3-yl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazole-4-carboxamide is COCc1c(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cnn1-c1nccc(-c2ccccc2F)n1.
What is the InChIKey of N-[(3R)-1-benzylpyrrolidin-3-yl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazole-4-carboxamide?
The InChIKey is XAWIXYWYVAKXBI-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H27FN6O2/c1-36-18-25-22(26(35)31-20-12-14-33(17-20)16-19-7-3-2-4-8-19)15-30-34(25)27-29-13-11-24(32-27)21-9-5-6-10-23(21)28/h2-11,13,15,20H,12,14,16-18H2,1H3,(H,31,35)/t20-/m1/s1.
What are the key properties of N-[(3R)-1-benzylpyrrolidin-3-yl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazole-4-carboxamide?
N-[(3R)-1-benzylpyrrolidin-3-yl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazole-4-carboxamide has a molecular weight of 486.55 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-benzylpyrrolidin-3-yl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 42482851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).