N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide

C23H22ClF2N5O4 — CID 118198946

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](CO)[C@@H](O)C2)c(-c2cncnc2)c1
InChIInChI=1S/C23H22ClF2N5O4/c24-23(25,26)35-18-3-1-17(2-4-18)30-22(34)15-7-19(16-8-27-13-28-9-16)21(29-10-15)31-6-5-14(12-32)20(33)11-31/h1-4,7-10,13-14,20,32-33H,5-6,11-12H2,(H,30,34)/t14-,20-/m0/s1
InChIKeySQSOTCHJYRODHA-XOBRGWDASA-N
MW505.91 g/mol
LogP3.14
Rot. Bonds7

About N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide (PubChem CID 118198946) has the molecular formula C23H22ClF2N5O4 and a molecular weight of 505.91 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide
PubChem CID118198946
Molecular FormulaC23H22ClF2N5O4
Molecular Weight505.91 g/mol
Exact Mass505.13
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](CO)[C@@H](O)C2)c(-c2cncnc2)c1
InChIInChI=1S/C23H22ClF2N5O4/c24-23(25,26)35-18-3-1-17(2-4-18)30-22(34)15-7-19(16-8-27-13-28-9-16)21(29-10-15)31-6-5-14(12-32)20(33)11-31/h1-4,7-10,13-14,20,32-33H,5-6,11-12H2,(H,30,34)/t14-,20-/m0/s1
InChIKeySQSOTCHJYRODHA-XOBRGWDASA-N
XLogP3.14
TPSA120.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.91
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide (CID 118198946) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](CO)[C@@H](O)C2)c(-c2cncnc2)c1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide?
The InChIKey is SQSOTCHJYRODHA-XOBRGWDASA-N. The full InChI is InChI=1S/C23H22ClF2N5O4/c24-23(25,26)35-18-3-1-17(2-4-18)30-22(34)15-7-19(16-8-27-13-28-9-16)21(29-10-15)31-6-5-14(12-32)20(33)11-31/h1-4,7-10,13-14,20,32-33H,5-6,11-12H2,(H,30,34)/t14-,20-/m0/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide has a molecular weight of 505.91 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide is sourced from PubChem (CID 118198946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).