(3R)-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidine-3-carboxamide

About (3R)-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidine-3-carboxamide

(3R)-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidine-3-carboxamide (PubChem CID 170581285) has the molecular formula C22H24Cl2F2N4O3S and a molecular weight of 533.43 g/mol. Its IUPAC name is (3R)-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name	(3R)-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidine-3-carboxamide
PubChem CID	170581285
Molecular Formula	C22H24Cl2F2N4O3S
Molecular Weight	533.43 g/mol
Exact Mass	532.09
IUPAC Name	(3R)-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidine-3-carboxamide
SMILES	O=C(N[C@H](c1c(F)ccc(Cl)c1Cl)C12CCC(F)(CC1)C2)[C@@H]1CCN(S(=O)(=O)c2cn[nH]c2)C1
InChI	InChI=1S/C22H24Cl2F2N4O3S/c23-15-1-2-16(25)17(18(15)24)19(21-4-6-22(26,12-21)7-5-21)29-20(31)13-3-8-30(11-13)34(32,33)14-9-27-28-10-14/h1-2,9-10,13,19H,3-8,11-12H2,(H,27,28)(H,29,31)/t13-,19-,21?,22?/m1/s1
InChIKey	BCZXHWSBFIMXHI-MZVAXUBWSA-N
XLogP	4.40
TPSA	95.16 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.43
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidine-3-carboxamide (CID 170581285) is (3R)-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidine-3-carboxamide is O=C(N[C@H](c1c(F)ccc(Cl)c1Cl)C12CCC(F)(CC1)C2)[C@@H]1CCN(S(=O)(=O)c2cn[nH]c2)C1.

What is the InChIKey of (3R)-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidine-3-carboxamide?

The InChIKey is BCZXHWSBFIMXHI-MZVAXUBWSA-N. The full InChI is InChI=1S/C22H24Cl2F2N4O3S/c23-15-1-2-16(25)17(18(15)24)19(21-4-6-22(26,12-21)7-5-21)29-20(31)13-3-8-30(11-13)34(32,33)14-9-27-28-10-14/h1-2,9-10,13,19H,3-8,11-12H2,(H,27,28)(H,29,31)/t13-,19-,21?,22?/m1/s1.

What are the key properties of (3R)-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidine-3-carboxamide?

(3R)-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidine-3-carboxamide has a molecular weight of 533.43 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 170581285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).