N-[1-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(7S)-3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-7-yl]acetamide

C28H22ClF5N4O2 — CID 89350694

IUPACN-[1-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(7S)-3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-7-yl]acetamide
SMILESO=C(C[C@@H]1OCCc2c(C(F)(F)F)n[nH]c21)NC(Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(Cl)cc1
InChIInChI=1S/C28H22ClF5N4O2/c29-17-5-3-16(4-6-17)20-2-1-8-35-25(20)22(12-15-10-18(30)13-19(31)11-15)36-24(39)14-23-26-21(7-9-40-23)27(38-37-26)28(32,33)34/h1-6,8,10-11,13,22-23H,7,9,12,14H2,(H,36,39)(H,37,38)/t22?,23-/m0/s1
InChIKeyCGNDDVVQCWYMDU-WCSIJFPASA-N
MW576.95 g/mol
LogP6.53
Rot. Bonds7

About N-[1-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(7S)-3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-7-yl]acetamide

N-[1-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(7S)-3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-7-yl]acetamide (PubChem CID 89350694) has the molecular formula C28H22ClF5N4O2 and a molecular weight of 576.95 g/mol. Its IUPAC name is N-[1-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(7S)-3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-7-yl]acetamide.

Molecular Properties

Compound NameN-[1-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(7S)-3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-7-yl]acetamide
PubChem CID89350694
Molecular FormulaC28H22ClF5N4O2
Molecular Weight576.95 g/mol
Exact Mass576.14
IUPAC NameN-[1-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(7S)-3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-7-yl]acetamide
SMILESO=C(C[C@@H]1OCCc2c(C(F)(F)F)n[nH]c21)NC(Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(Cl)cc1
InChIInChI=1S/C28H22ClF5N4O2/c29-17-5-3-16(4-6-17)20-2-1-8-35-25(20)22(12-15-10-18(30)13-19(31)11-15)36-24(39)14-23-26-21(7-9-40-23)27(38-37-26)28(32,33)34/h1-6,8,10-11,13,22-23H,7,9,12,14H2,(H,36,39)(H,37,38)/t22?,23-/m0/s1
InChIKeyCGNDDVVQCWYMDU-WCSIJFPASA-N
XLogP6.53
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.95
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(7S)-3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-7-yl]acetamide?
The IUPAC name of N-[1-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(7S)-3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-7-yl]acetamide (CID 89350694) is N-[1-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(7S)-3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-7-yl]acetamide.
What is the SMILES notation for N-[1-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(7S)-3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-7-yl]acetamide?
The canonical SMILES for N-[1-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(7S)-3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-7-yl]acetamide is O=C(C[C@@H]1OCCc2c(C(F)(F)F)n[nH]c21)NC(Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(Cl)cc1.
What is the InChIKey of N-[1-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(7S)-3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-7-yl]acetamide?
The InChIKey is CGNDDVVQCWYMDU-WCSIJFPASA-N. The full InChI is InChI=1S/C28H22ClF5N4O2/c29-17-5-3-16(4-6-17)20-2-1-8-35-25(20)22(12-15-10-18(30)13-19(31)11-15)36-24(39)14-23-26-21(7-9-40-23)27(38-37-26)28(32,33)34/h1-6,8,10-11,13,22-23H,7,9,12,14H2,(H,36,39)(H,37,38)/t22?,23-/m0/s1.
What are the key properties of N-[1-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(7S)-3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-7-yl]acetamide?
N-[1-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(7S)-3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-7-yl]acetamide has a molecular weight of 576.95 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(7S)-3-(trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-7-yl]acetamide is sourced from PubChem (CID 89350694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).