6-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]pyridine-3-carboxamide

C21H20BrF2N5O — CID 155559701

IUPAC6-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]pyridine-3-carboxamide
SMILESCn1ncc(Br)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)cn1
InChIInChI=1S/C21H20BrF2N5O/c1-29-20(15(22)10-27-29)18-5-3-13(9-26-18)21(30)28-19-11-25-7-6-14(19)12-2-4-16(23)17(24)8-12/h2-5,8-10,14,19,25H,6-7,11H2,1H3,(H,28,30)/t14-,19+/m0/s1
InChIKeyAWJKEZBLMFXELX-IFXJQAMLSA-N
MW476.33 g/mol
LogP3.40
Rot. Bonds4

About 6-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]pyridine-3-carboxamide

6-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]pyridine-3-carboxamide (PubChem CID 155559701) has the molecular formula C21H20BrF2N5O and a molecular weight of 476.33 g/mol. Its IUPAC name is 6-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]pyridine-3-carboxamide
PubChem CID155559701
Molecular FormulaC21H20BrF2N5O
Molecular Weight476.33 g/mol
Exact Mass475.08
IUPAC Name6-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]pyridine-3-carboxamide
SMILESCn1ncc(Br)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)cn1
InChIInChI=1S/C21H20BrF2N5O/c1-29-20(15(22)10-27-29)18-5-3-13(9-26-18)21(30)28-19-11-25-7-6-14(19)12-2-4-16(23)17(24)8-12/h2-5,8-10,14,19,25H,6-7,11H2,1H3,(H,28,30)/t14-,19+/m0/s1
InChIKeyAWJKEZBLMFXELX-IFXJQAMLSA-N
XLogP3.40
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.33
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]pyridine-3-carboxamide?
The IUPAC name of 6-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]pyridine-3-carboxamide (CID 155559701) is 6-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]pyridine-3-carboxamide is Cn1ncc(Br)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)cn1.
What is the InChIKey of 6-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]pyridine-3-carboxamide?
The InChIKey is AWJKEZBLMFXELX-IFXJQAMLSA-N. The full InChI is InChI=1S/C21H20BrF2N5O/c1-29-20(15(22)10-27-29)18-5-3-13(9-26-18)21(30)28-19-11-25-7-6-14(19)12-2-4-16(23)17(24)8-12/h2-5,8-10,14,19,25H,6-7,11H2,1H3,(H,28,30)/t14-,19+/m0/s1.
What are the key properties of 6-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]pyridine-3-carboxamide?
6-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]pyridine-3-carboxamide has a molecular weight of 476.33 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 155559701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).