4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide

C38H46F2N8O3 — CID 137495128

IUPAC4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide
SMILESCCN1CCC(NC(=O)c2cc(-c3nn(-c4ccccc4)c(NC(=O)N[C@@H]4C[C@@H](CCOC)N(C)[C@H]4c4ccc(F)c(F)c4)c3C)ccn2)CC1
InChIInChI=1S/C38H46F2N8O3/c1-5-47-18-14-27(15-19-47)42-37(49)33-22-25(13-17-41-33)34-24(2)36(48(45-34)28-9-7-6-8-10-28)44-38(50)43-32-23-29(16-20-51-4)46(3)35(32)26-11-12-30(39)31(40)21-26/h6-13,17,21-22,27,29,32,35H,5,14-16,18-20,23H2,1-4H3,(H,42,49)(H2,43,44,50)/t29-,32-,35+/m1/s1
InChIKeyFTTGEEQNLIECPZ-TWZWNZKTSA-N
MW700.84 g/mol
LogP5.71
Rot. Bonds11

About 4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide

4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide (PubChem CID 137495128) has the molecular formula C38H46F2N8O3 and a molecular weight of 700.84 g/mol. Its IUPAC name is 4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide
PubChem CID137495128
Molecular FormulaC38H46F2N8O3
Molecular Weight700.84 g/mol
Exact Mass700.37
IUPAC Name4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide
SMILESCCN1CCC(NC(=O)c2cc(-c3nn(-c4ccccc4)c(NC(=O)N[C@@H]4C[C@@H](CCOC)N(C)[C@H]4c4ccc(F)c(F)c4)c3C)ccn2)CC1
InChIInChI=1S/C38H46F2N8O3/c1-5-47-18-14-27(15-19-47)42-37(49)33-22-25(13-17-41-33)34-24(2)36(48(45-34)28-9-7-6-8-10-28)44-38(50)43-32-23-29(16-20-51-4)46(3)35(32)26-11-12-30(39)31(40)21-26/h6-13,17,21-22,27,29,32,35H,5,14-16,18-20,23H2,1-4H3,(H,42,49)(H2,43,44,50)/t29-,32-,35+/m1/s1
InChIKeyFTTGEEQNLIECPZ-TWZWNZKTSA-N
XLogP5.71
TPSA116.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.84
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide?
The IUPAC name of 4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide (CID 137495128) is 4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide.
What is the SMILES notation for 4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide?
The canonical SMILES for 4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide is CCN1CCC(NC(=O)c2cc(-c3nn(-c4ccccc4)c(NC(=O)N[C@@H]4C[C@@H](CCOC)N(C)[C@H]4c4ccc(F)c(F)c4)c3C)ccn2)CC1.
What is the InChIKey of 4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide?
The InChIKey is FTTGEEQNLIECPZ-TWZWNZKTSA-N. The full InChI is InChI=1S/C38H46F2N8O3/c1-5-47-18-14-27(15-19-47)42-37(49)33-22-25(13-17-41-33)34-24(2)36(48(45-34)28-9-7-6-8-10-28)44-38(50)43-32-23-29(16-20-51-4)46(3)35(32)26-11-12-30(39)31(40)21-26/h6-13,17,21-22,27,29,32,35H,5,14-16,18-20,23H2,1-4H3,(H,42,49)(H2,43,44,50)/t29-,32-,35+/m1/s1.
What are the key properties of 4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide?
4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide has a molecular weight of 700.84 g/mol, XLogP of 5.71, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide is sourced from PubChem (CID 137495128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).