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

C31H31F3N6O3S — CID 169049296

IUPACN-[4-[(2R)-1-[4-[1-(2,2-difluoroacetyl)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)C(F)F)CC3)cc2)cs1)c1cccn1Cc1ccnc(F)c1
InChIInChI=1S/C31H31F3N6O3S/c32-27-17-20(9-12-35-27)18-39-13-1-4-26(39)29(41)37-31-36-24(19-44-31)25-3-2-14-40(25)21-5-7-22(8-6-21)43-23-10-15-38(16-11-23)30(42)28(33)34/h1,4-9,12-13,17,19,23,25,28H,2-3,10-11,14-16,18H2,(H,36,37,41)/t25-/m1/s1
InChIKeyRMIMASHUBJDZHD-RUZDIDTESA-N
MW624.69 g/mol
LogP5.76
Rot. Bonds9

About N-[4-[(2R)-1-[4-[1-(2,2-difluoroacetyl)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-(2,2-difluoroacetyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide (PubChem CID 169049296) has the molecular formula C31H31F3N6O3S and a molecular weight of 624.69 g/mol. Its IUPAC name is N-[4-[(2R)-1-[4-[1-(2,2-difluoroacetyl)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-(2,2-difluoroacetyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide
PubChem CID169049296
Molecular FormulaC31H31F3N6O3S
Molecular Weight624.69 g/mol
Exact Mass624.21
IUPAC NameN-[4-[(2R)-1-[4-[1-(2,2-difluoroacetyl)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)C(F)F)CC3)cc2)cs1)c1cccn1Cc1ccnc(F)c1
InChIInChI=1S/C31H31F3N6O3S/c32-27-17-20(9-12-35-27)18-39-13-1-4-26(39)29(41)37-31-36-24(19-44-31)25-3-2-14-40(25)21-5-7-22(8-6-21)43-23-10-15-38(16-11-23)30(42)28(33)34/h1,4-9,12-13,17,19,23,25,28H,2-3,10-11,14-16,18H2,(H,36,37,41)/t25-/m1/s1
InChIKeyRMIMASHUBJDZHD-RUZDIDTESA-N
XLogP5.76
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.69
LogP ≤ 55.76
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-(2,2-difluoroacetyl)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-(2,2-difluoroacetyl)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-(2,2-difluoroacetyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide (CID 169049296) is N-[4-[(2R)-1-[4-[1-(2,2-difluoroacetyl)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-(2,2-difluoroacetyl)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-(2,2-difluoroacetyl)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)C(F)F)CC3)cc2)cs1)c1cccn1Cc1ccnc(F)c1.
What is the InChIKey of N-[4-[(2R)-1-[4-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide?
The InChIKey is RMIMASHUBJDZHD-RUZDIDTESA-N. The full InChI is InChI=1S/C31H31F3N6O3S/c32-27-17-20(9-12-35-27)18-39-13-1-4-26(39)29(41)37-31-36-24(19-44-31)25-3-2-14-40(25)21-5-7-22(8-6-21)43-23-10-15-38(16-11-23)30(42)28(33)34/h1,4-9,12-13,17,19,23,25,28H,2-3,10-11,14-16,18H2,(H,36,37,41)/t25-/m1/s1.
What are the key properties of N-[4-[(2R)-1-[4-[1-(2,2-difluoroacetyl)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-(2,2-difluoroacetyl)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 624.69 g/mol, XLogP of 5.76, 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-(2,2-difluoroacetyl)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 169049296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).