6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4,5-dihydro-1H-pyrazol-5-yl)pyridine-3-carboxamide

About 6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4,5-dihydro-1H-pyrazol-5-yl)pyridine-3-carboxamide

6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4,5-dihydro-1H-pyrazol-5-yl)pyridine-3-carboxamide (PubChem CID 134267721) has the molecular formula C21H23ClF2N6O2 and a molecular weight of 464.90 g/mol. Its IUPAC name is 6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4,5-dihydro-1H-pyrazol-5-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name	6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4,5-dihydro-1H-pyrazol-5-yl)pyridine-3-carboxamide
PubChem CID	134267721
Molecular Formula	C21H23ClF2N6O2
Molecular Weight	464.90 g/mol
Exact Mass	464.15
IUPAC Name	6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4,5-dihydro-1H-pyrazol-5-yl)pyridine-3-carboxamide
SMILES	NC[C@@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2C2CC=NN2)C1
InChI	InChI=1S/C21H23ClF2N6O2/c22-21(23,24)32-16-3-1-15(2-4-16)28-20(31)14-9-17(18-5-7-27-29-18)19(26-11-14)30-8-6-13(10-25)12-30/h1-4,7,9,11,13,18,29H,5-6,8,10,12,25H2,(H,28,31)/t13-,18?/m0/s1
InChIKey	PJTFYYINQRDRRZ-FVRDMJKUSA-N
XLogP	3.31
TPSA	104.87 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.90
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4,5-dihydro-1H-pyrazol-5-yl)pyridine-3-carboxamide?

The IUPAC name of 6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4,5-dihydro-1H-pyrazol-5-yl)pyridine-3-carboxamide (CID 134267721) is 6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4,5-dihydro-1H-pyrazol-5-yl)pyridine-3-carboxamide.

What is the SMILES notation for 6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4,5-dihydro-1H-pyrazol-5-yl)pyridine-3-carboxamide?

The canonical SMILES for 6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4,5-dihydro-1H-pyrazol-5-yl)pyridine-3-carboxamide is NC[C@@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2C2CC=NN2)C1.

What is the InChIKey of 6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4,5-dihydro-1H-pyrazol-5-yl)pyridine-3-carboxamide?

The InChIKey is PJTFYYINQRDRRZ-FVRDMJKUSA-N. The full InChI is InChI=1S/C21H23ClF2N6O2/c22-21(23,24)32-16-3-1-15(2-4-16)28-20(31)14-9-17(18-5-7-27-29-18)19(26-11-14)30-8-6-13(10-25)12-30/h1-4,7,9,11,13,18,29H,5-6,8,10,12,25H2,(H,28,31)/t13-,18?/m0/s1.

What are the key properties of 6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4,5-dihydro-1H-pyrazol-5-yl)pyridine-3-carboxamide?

6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4,5-dihydro-1H-pyrazol-5-yl)pyridine-3-carboxamide has a molecular weight of 464.90 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4,5-dihydro-1H-pyrazol-5-yl)pyridine-3-carboxamide is sourced from PubChem (CID 134267721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).