(2-hydroxycyclobutyl) N-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]carbamate

C29H29FN6O4S — CID 162743921

About (2-hydroxycyclobutyl) N-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]carbamate

(2-hydroxycyclobutyl) N-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]carbamate (PubChem CID 162743921) has the molecular formula C29H29FN6O4S and a molecular weight of 576.65 g/mol. Its IUPAC name is (2-hydroxycyclobutyl) N-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: (2-hydroxycyclobutyl) N-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]carbamate
• PubChem CID: 162743921
• Molecular Formula: C29H29FN6O4S
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.20
• IUPAC Name: (2-hydroxycyclobutyl) N-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]carbamate
• SMILES: O=C(Nc1ccc(N2CCC[C@@H]2c2csc(NC(=O)c3cccn3Cc3ccnc(F)c3)n2)cc1)OC1CCC1O
• InChI: InChI=1S/C29H29FN6O4S/c30-26-15-18(11-12-31-26)16-35-13-1-4-23(35)27(38)34-28-33-21(17-41-28)22-3-2-14-36(22)20-7-5-19(6-8-20)32-29(39)40-25-10-9-24(25)37/h1,4-8,11-13,15,17,22,24-25,37H,2-3,9-10,14,16H2,(H,32,39)(H,33,34,38)/t22-,24?,25?/m1/s1
• InChIKey: GVFITKJWVNQYEX-PBGLPUTKSA-N
• XLogP: 5.19
• TPSA: 121.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-hydroxycyclobutyl) N-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]carbamate?

The IUPAC name of (2-hydroxycyclobutyl) N-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]carbamate (CID 162743921) is (2-hydroxycyclobutyl) N-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]carbamate.

What is the SMILES notation for (2-hydroxycyclobutyl) N-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]carbamate?

The canonical SMILES for (2-hydroxycyclobutyl) N-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]carbamate is O=C(Nc1ccc(N2CCC[C@@H]2c2csc(NC(=O)c3cccn3Cc3ccnc(F)c3)n2)cc1)OC1CCC1O.

What is the InChIKey of (2-hydroxycyclobutyl) N-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]carbamate?

The InChIKey is GVFITKJWVNQYEX-PBGLPUTKSA-N. The full InChI is InChI=1S/C29H29FN6O4S/c30-26-15-18(11-12-31-26)16-35-13-1-4-23(35)27(38)34-28-33-21(17-41-28)22-3-2-14-36(22)20-7-5-19(6-8-20)32-29(39)40-25-10-9-24(25)37/h1,4-8,11-13,15,17,22,24-25,37H,2-3,9-10,14,16H2,(H,32,39)(H,33,34,38)/t22-,24?,25?/m1/s1.

What are the key properties of (2-hydroxycyclobutyl) N-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]carbamate?

(2-hydroxycyclobutyl) N-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]carbamate has a molecular weight of 576.65 g/mol, XLogP of 5.19, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2-hydroxycyclobutyl) N-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenyl]carbamate is sourced from PubChem (CID 162743921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).