N-[4-[(2R)-1-[4-[1-(2-fluoroacetyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide

C31H32F2N6O3S — CID 162743557

IUPACN-[4-[(2R)-1-[4-[1-(2-fluoroacetyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide
SMILESO=C(Nc1nc([C@H]2CCCN2c2ccc(OC3CCN(C(=O)CF)CC3)cc2)cs1)c1cccn1Cc1ccnc(F)c1
InChIInChI=1S/C31H32F2N6O3S/c32-18-29(40)37-15-10-24(11-16-37)42-23-7-5-22(6-8-23)39-14-2-3-26(39)25-20-43-31(35-25)36-30(41)27-4-1-13-38(27)19-21-9-12-34-28(33)17-21/h1,4-9,12-13,17,20,24,26H,2-3,10-11,14-16,18-19H2,(H,35,36,41)/t26-/m1/s1
InChIKeyYFOMPPNNPYZJCE-AREMUKBSSA-N
MW606.70 g/mol
LogP5.46
Rot. Bonds9

About N-[4-[(2R)-1-[4-[1-(2-fluoroacetyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide

N-[4-[(2R)-1-[4-[1-(2-fluoroacetyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide (PubChem CID 162743557) has the molecular formula C31H32F2N6O3S and a molecular weight of 606.70 g/mol. Its IUPAC name is N-[4-[(2R)-1-[4-[1-(2-fluoroacetyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(2R)-1-[4-[1-(2-fluoroacetyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide
PubChem CID162743557
Molecular FormulaC31H32F2N6O3S
Molecular Weight606.70 g/mol
Exact Mass606.22
IUPAC NameN-[4-[(2R)-1-[4-[1-(2-fluoroacetyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide
SMILESO=C(Nc1nc([C@H]2CCCN2c2ccc(OC3CCN(C(=O)CF)CC3)cc2)cs1)c1cccn1Cc1ccnc(F)c1
InChIInChI=1S/C31H32F2N6O3S/c32-18-29(40)37-15-10-24(11-16-37)42-23-7-5-22(6-8-23)39-14-2-3-26(39)25-20-43-31(35-25)36-30(41)27-4-1-13-38(27)19-21-9-12-34-28(33)17-21/h1,4-9,12-13,17,20,24,26H,2-3,10-11,14-16,18-19H2,(H,35,36,41)/t26-/m1/s1
InChIKeyYFOMPPNNPYZJCE-AREMUKBSSA-N
XLogP5.46
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.70
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[4-[(2R)-1-[4-[1-(2-fluoroacetyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-1-[4-[1-(2-fluoroacetyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide?
The IUPAC name of N-[4-[(2R)-1-[4-[1-(2-fluoroacetyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide (CID 162743557) is N-[4-[(2R)-1-[4-[1-(2-fluoroacetyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide.
What is the SMILES notation for N-[4-[(2R)-1-[4-[1-(2-fluoroacetyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide?
The canonical SMILES for N-[4-[(2R)-1-[4-[1-(2-fluoroacetyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide is O=C(Nc1nc([C@H]2CCCN2c2ccc(OC3CCN(C(=O)CF)CC3)cc2)cs1)c1cccn1Cc1ccnc(F)c1.
What is the InChIKey of N-[4-[(2R)-1-[4-[1-(2-fluoroacetyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide?
The InChIKey is YFOMPPNNPYZJCE-AREMUKBSSA-N. The full InChI is InChI=1S/C31H32F2N6O3S/c32-18-29(40)37-15-10-24(11-16-37)42-23-7-5-22(6-8-23)39-14-2-3-26(39)25-20-43-31(35-25)36-30(41)27-4-1-13-38(27)19-21-9-12-34-28(33)17-21/h1,4-9,12-13,17,20,24,26H,2-3,10-11,14-16,18-19H2,(H,35,36,41)/t26-/m1/s1.
What are the key properties of N-[4-[(2R)-1-[4-[1-(2-fluoroacetyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide?
N-[4-[(2R)-1-[4-[1-(2-fluoroacetyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide has a molecular weight of 606.70 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-1-[4-[1-(2-fluoroacetyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 162743557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).