5-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-3-fluoropyridin-2-amine

About 5-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-3-fluoropyridin-2-amine

5-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-3-fluoropyridin-2-amine (PubChem CID 167422872) has the molecular formula C25H20ClF2N9O and a molecular weight of 535.95 g/mol. Its IUPAC name is 5-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-3-fluoropyridin-2-amine.

Molecular Properties

Compound Name	5-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-3-fluoropyridin-2-amine
PubChem CID	167422872
Molecular Formula	C25H20ClF2N9O
Molecular Weight	535.95 g/mol
Exact Mass	535.14
IUPAC Name	5-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-3-fluoropyridin-2-amine
SMILES	Nc1ncc(-c2cnn([C@@H](CC3CC3)c3ccc(-c4c(-n5cnnn5)ccc(Cl)c4F)c[n+]3[O-])c2)cc1F
InChI	InChI=1S/C25H20ClF2N9O/c26-18-4-6-21(36-13-31-33-34-36)23(24(18)28)15-3-5-20(37(38)12-15)22(7-14-1-2-14)35-11-17(10-32-35)16-8-19(27)25(29)30-9-16/h3-6,8-14,22H,1-2,7H2,(H2,29,30)/t22-/m0/s1
InChIKey	ZFVABXCZTYRKOC-QFIPXVFZSA-N
XLogP	4.12
TPSA	127.27 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.95
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-3-fluoropyridin-2-amine?

The IUPAC name of 5-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-3-fluoropyridin-2-amine (CID 167422872) is 5-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-3-fluoropyridin-2-amine.

What is the SMILES notation for 5-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-3-fluoropyridin-2-amine?

The canonical SMILES for 5-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-3-fluoropyridin-2-amine is Nc1ncc(-c2cnn([C@@H](CC3CC3)c3ccc(-c4c(-n5cnnn5)ccc(Cl)c4F)c[n+]3[O-])c2)cc1F.

What is the InChIKey of 5-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-3-fluoropyridin-2-amine?

The InChIKey is ZFVABXCZTYRKOC-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H20ClF2N9O/c26-18-4-6-21(36-13-31-33-34-36)23(24(18)28)15-3-5-20(37(38)12-15)22(7-14-1-2-14)35-11-17(10-32-35)16-8-19(27)25(29)30-9-16/h3-6,8-14,22H,1-2,7H2,(H2,29,30)/t22-/m0/s1.

What are the key properties of 5-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-3-fluoropyridin-2-amine?

5-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-3-fluoropyridin-2-amine has a molecular weight of 535.95 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-3-fluoropyridin-2-amine is sourced from PubChem (CID 167422872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).