N-[4-[(1R,2R)-2-(3-fluoro-5-methoxy-2-pyridinyl)cyclopropyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

C23H20FN5O2S — CID 154695145

IUPACN-[4-[(1R,2R)-2-(3-fluoro-5-methoxy-2-pyridinyl)cyclopropyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESCOc1cnc([C@@H]2C[C@H]2c2csc(NC(=O)c3cccn3Cc3ccncc3)n2)c(F)c1
InChIInChI=1S/C23H20FN5O2S/c1-31-15-9-18(24)21(26-11-15)17-10-16(17)19-13-32-23(27-19)28-22(30)20-3-2-8-29(20)12-14-4-6-25-7-5-14/h2-9,11,13,16-17H,10,12H2,1H3,(H,27,28,30)/t16-,17-/m1/s1
InChIKeyGXHLDLSQWPPVAL-IAGOWNOFSA-N
MW449.51 g/mol
LogP4.45
Rot. Bonds7

About N-[4-[(1R,2R)-2-(3-fluoro-5-methoxy-2-pyridinyl)cyclopropyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

N-[4-[(1R,2R)-2-(3-fluoro-5-methoxy-2-pyridinyl)cyclopropyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (PubChem CID 154695145) has the molecular formula C23H20FN5O2S and a molecular weight of 449.51 g/mol. Its IUPAC name is N-[4-[(1R,2R)-2-(3-fluoro-5-methoxy-2-pyridinyl)cyclopropyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,2R)-2-(3-fluoro-5-methoxy-2-pyridinyl)cyclopropyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
PubChem CID154695145
Molecular FormulaC23H20FN5O2S
Molecular Weight449.51 g/mol
Exact Mass449.13
IUPAC NameN-[4-[(1R,2R)-2-(3-fluoro-5-methoxy-2-pyridinyl)cyclopropyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESCOc1cnc([C@@H]2C[C@H]2c2csc(NC(=O)c3cccn3Cc3ccncc3)n2)c(F)c1
InChIInChI=1S/C23H20FN5O2S/c1-31-15-9-18(24)21(26-11-15)17-10-16(17)19-13-32-23(27-19)28-22(30)20-3-2-8-29(20)12-14-4-6-25-7-5-14/h2-9,11,13,16-17H,10,12H2,1H3,(H,27,28,30)/t16-,17-/m1/s1
InChIKeyGXHLDLSQWPPVAL-IAGOWNOFSA-N
XLogP4.45
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,2R)-2-(3-fluoro-5-methoxy-2-pyridinyl)cyclopropyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The IUPAC name of N-[4-[(1R,2R)-2-(3-fluoro-5-methoxy-2-pyridinyl)cyclopropyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (CID 154695145) is N-[4-[(1R,2R)-2-(3-fluoro-5-methoxy-2-pyridinyl)cyclopropyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-[4-[(1R,2R)-2-(3-fluoro-5-methoxy-2-pyridinyl)cyclopropyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The canonical SMILES for N-[4-[(1R,2R)-2-(3-fluoro-5-methoxy-2-pyridinyl)cyclopropyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is COc1cnc([C@@H]2C[C@H]2c2csc(NC(=O)c3cccn3Cc3ccncc3)n2)c(F)c1.
What is the InChIKey of N-[4-[(1R,2R)-2-(3-fluoro-5-methoxy-2-pyridinyl)cyclopropyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The InChIKey is GXHLDLSQWPPVAL-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H20FN5O2S/c1-31-15-9-18(24)21(26-11-15)17-10-16(17)19-13-32-23(27-19)28-22(30)20-3-2-8-29(20)12-14-4-6-25-7-5-14/h2-9,11,13,16-17H,10,12H2,1H3,(H,27,28,30)/t16-,17-/m1/s1.
What are the key properties of N-[4-[(1R,2R)-2-(3-fluoro-5-methoxy-2-pyridinyl)cyclopropyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
N-[4-[(1R,2R)-2-(3-fluoro-5-methoxy-2-pyridinyl)cyclopropyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 449.51 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,2R)-2-(3-fluoro-5-methoxy-2-pyridinyl)cyclopropyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 154695145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).