N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-3H-pyrrole-2-carboxamide

C25H26FN7O — CID 159923854

IUPACN-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-3H-pyrrole-2-carboxamide
SMILESN[C@@H]1CCCN(c2c(F)cccc2NC(=O)C2=NC(c3cnn(Cc4cccnc4)c3)=CC2)C1
InChIInChI=1S/C25H26FN7O/c26-20-6-1-7-22(24(20)32-11-3-5-19(27)16-32)31-25(34)23-9-8-21(30-23)18-13-29-33(15-18)14-17-4-2-10-28-12-17/h1-2,4,6-8,10,12-13,15,19H,3,5,9,11,14,16,27H2,(H,31,34)/t19-/m1/s1
InChIKeyLACBQLAYPOVXOY-LJQANCHMSA-N
MW459.53 g/mol
LogP3.22
Rot. Bonds6

About N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-3H-pyrrole-2-carboxamide

N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-3H-pyrrole-2-carboxamide (PubChem CID 159923854) has the molecular formula C25H26FN7O and a molecular weight of 459.53 g/mol. Its IUPAC name is N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-3H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-3H-pyrrole-2-carboxamide
PubChem CID159923854
Molecular FormulaC25H26FN7O
Molecular Weight459.53 g/mol
Exact Mass459.22
IUPAC NameN-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-3H-pyrrole-2-carboxamide
SMILESN[C@@H]1CCCN(c2c(F)cccc2NC(=O)C2=NC(c3cnn(Cc4cccnc4)c3)=CC2)C1
InChIInChI=1S/C25H26FN7O/c26-20-6-1-7-22(24(20)32-11-3-5-19(27)16-32)31-25(34)23-9-8-21(30-23)18-13-29-33(15-18)14-17-4-2-10-28-12-17/h1-2,4,6-8,10,12-13,15,19H,3,5,9,11,14,16,27H2,(H,31,34)/t19-/m1/s1
InChIKeyLACBQLAYPOVXOY-LJQANCHMSA-N
XLogP3.22
TPSA101.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-5-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-1H-imidazole-2-carboxamide
CID 54755403
N-[2-(3-aminopiperidin-1-yl)-3-fluorophenyl]-2-[1-(3,4-dihydro-2H-thiopyran-2-ylmethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 123906017
[1-(pyridin-3-ylmethyl)pyrazol-4-yl] N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate
CID 129110858
N-[4-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]-3-(2,6-difluorophenyl)-2-fluorobenzamide
CID 170647838
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide
CID 71677957
N-[2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-fluorophenyl]-5-(2-methyl-4-pyridinyl)-3H-pyrrole-2-carboxamide
CID 148802633
N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-5-(2-oxo-1H-pyridin-4-yl)-1H-imidazole-2-carboxamide
CID 54755655
5-amino-N-[4-(3-aminopiperidin-1-yl)-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 67499805
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
CID 71678631
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 71679468
3,5-difluoro-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]pyridine-2-carboxamide
CID 91778553
N-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-3-(2,6-difluorophenyl)-2-fluorobenzamide
CID 170647601

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-3H-pyrrole-2-carboxamide?
The IUPAC name of N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-3H-pyrrole-2-carboxamide (CID 159923854) is N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-3H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-3H-pyrrole-2-carboxamide?
The canonical SMILES for N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-3H-pyrrole-2-carboxamide is N[C@@H]1CCCN(c2c(F)cccc2NC(=O)C2=NC(c3cnn(Cc4cccnc4)c3)=CC2)C1.
What is the InChIKey of N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-3H-pyrrole-2-carboxamide?
The InChIKey is LACBQLAYPOVXOY-LJQANCHMSA-N. The full InChI is InChI=1S/C25H26FN7O/c26-20-6-1-7-22(24(20)32-11-3-5-19(27)16-32)31-25(34)23-9-8-21(30-23)18-13-29-33(15-18)14-17-4-2-10-28-12-17/h1-2,4,6-8,10,12-13,15,19H,3,5,9,11,14,16,27H2,(H,31,34)/t19-/m1/s1.
What are the key properties of N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-3H-pyrrole-2-carboxamide?
N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-3H-pyrrole-2-carboxamide has a molecular weight of 459.53 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-3H-pyrrole-2-carboxamide is sourced from PubChem (CID 159923854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).