N-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-2-[4-methyl-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]acetamide

C30H35F2N5O2 — CID 159412885

IUPACN-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-2-[4-methyl-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]acetamide
SMILESCOCC[C@@H]1C[C@@H](NC(=O)Cc2c(C)c(C3=CCNCC3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)N1
InChIInChI=1S/C30H35F2N5O2/c1-19-27(37(23-6-4-3-5-7-23)36-29(19)20-10-13-33-14-11-20)18-28(38)35-26-17-22(12-15-39-2)34-30(26)21-8-9-24(31)25(32)16-21/h3-10,16,22,26,30,33-34H,11-15,17-18H2,1-2H3,(H,35,38)/t22-,26-,30+/m1/s1
InChIKeyLOULGEOIVQSQSI-AUUGNALLSA-N
MW535.64 g/mol
LogP4.00
Rot. Bonds9

About N-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-2-[4-methyl-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]acetamide

N-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-2-[4-methyl-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]acetamide (PubChem CID 159412885) has the molecular formula C30H35F2N5O2 and a molecular weight of 535.64 g/mol. Its IUPAC name is N-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-2-[4-methyl-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-2-[4-methyl-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]acetamide
PubChem CID159412885
Molecular FormulaC30H35F2N5O2
Molecular Weight535.64 g/mol
Exact Mass535.28
IUPAC NameN-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-2-[4-methyl-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]acetamide
SMILESCOCC[C@@H]1C[C@@H](NC(=O)Cc2c(C)c(C3=CCNCC3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)N1
InChIInChI=1S/C30H35F2N5O2/c1-19-27(37(23-6-4-3-5-7-23)36-29(19)20-10-13-33-14-11-20)18-28(38)35-26-17-22(12-15-39-2)34-30(26)21-8-9-24(31)25(32)16-21/h3-10,16,22,26,30,33-34H,11-15,17-18H2,1-2H3,(H,35,38)/t22-,26-,30+/m1/s1
InChIKeyLOULGEOIVQSQSI-AUUGNALLSA-N
XLogP4.00
TPSA80.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-2-[4-methyl-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]acetamide?
The IUPAC name of N-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-2-[4-methyl-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]acetamide (CID 159412885) is N-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-2-[4-methyl-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]acetamide.
What is the SMILES notation for N-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-2-[4-methyl-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]acetamide?
The canonical SMILES for N-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-2-[4-methyl-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]acetamide is COCC[C@@H]1C[C@@H](NC(=O)Cc2c(C)c(C3=CCNCC3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)N1.
What is the InChIKey of N-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-2-[4-methyl-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]acetamide?
The InChIKey is LOULGEOIVQSQSI-AUUGNALLSA-N. The full InChI is InChI=1S/C30H35F2N5O2/c1-19-27(37(23-6-4-3-5-7-23)36-29(19)20-10-13-33-14-11-20)18-28(38)35-26-17-22(12-15-39-2)34-30(26)21-8-9-24(31)25(32)16-21/h3-10,16,22,26,30,33-34H,11-15,17-18H2,1-2H3,(H,35,38)/t22-,26-,30+/m1/s1.
What are the key properties of N-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-2-[4-methyl-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]acetamide?
N-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-2-[4-methyl-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]acetamide has a molecular weight of 535.64 g/mol, XLogP of 4.00, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-2-[4-methyl-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 159412885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).