4-[4-[5-[4-fluoro-3-[(3-methyl-4-piperidin-1-ylbutanoyl)amino]-1H-pyrazol-5-yl]-2-pyridinyl]piperidin-1-yl]-N-[4-fluoro-5-(6-methyl-3-pyridinyl)-1H-pyrazol-3-yl]-2,2-dimethylbutanamide

C38H50F2N10O2 — CID 91425517

IUPAC4-[4-[5-[4-fluoro-3-[(3-methyl-4-piperidin-1-ylbutanoyl)amino]-1H-pyrazol-5-yl]-2-pyridinyl]piperidin-1-yl]-N-[4-fluoro-5-(6-methyl-3-pyridinyl)-1H-pyrazol-3-yl]-2,2-dimethylbutanamide
SMILESCc1ccc(-c2[nH]nc(NC(=O)C(C)(C)CCN3CCC(c4ccc(-c5[nH]nc(NC(=O)CC(C)CN6CCCCC6)c5F)cn4)CC3)c2F)cn1
InChIInChI=1S/C38H50F2N10O2/c1-24(23-50-15-6-5-7-16-50)20-30(51)43-35-31(39)34(45-47-35)28-10-11-29(42-22-28)26-12-17-49(18-13-26)19-14-38(3,4)37(52)44-36-32(40)33(46-48-36)27-9-8-25(2)41-21-27/h8-11,21-22,24,26H,5-7,12-20,23H2,1-4H3,(H2,43,45,47,51)(H2,44,46,48,52)
InChIKeyAZJPEUIHFIPKRB-UHFFFAOYSA-N
MW716.88 g/mol
LogP6.53
Rot. Bonds13

About 4-[4-[5-[4-fluoro-3-[(3-methyl-4-piperidin-1-ylbutanoyl)amino]-1H-pyrazol-5-yl]-2-pyridinyl]piperidin-1-yl]-N-[4-fluoro-5-(6-methyl-3-pyridinyl)-1H-pyrazol-3-yl]-2,2-dimethylbutanamide

4-[4-[5-[4-fluoro-3-[(3-methyl-4-piperidin-1-ylbutanoyl)amino]-1H-pyrazol-5-yl]-2-pyridinyl]piperidin-1-yl]-N-[4-fluoro-5-(6-methyl-3-pyridinyl)-1H-pyrazol-3-yl]-2,2-dimethylbutanamide (PubChem CID 91425517) has the molecular formula C38H50F2N10O2 and a molecular weight of 716.88 g/mol. Its IUPAC name is 4-[4-[5-[4-fluoro-3-[(3-methyl-4-piperidin-1-ylbutanoyl)amino]-1H-pyrazol-5-yl]-2-pyridinyl]piperidin-1-yl]-N-[4-fluoro-5-(6-methyl-3-pyridinyl)-1H-pyrazol-3-yl]-2,2-dimethylbutanamide.

Molecular Properties

Compound Name4-[4-[5-[4-fluoro-3-[(3-methyl-4-piperidin-1-ylbutanoyl)amino]-1H-pyrazol-5-yl]-2-pyridinyl]piperidin-1-yl]-N-[4-fluoro-5-(6-methyl-3-pyridinyl)-1H-pyrazol-3-yl]-2,2-dimethylbutanamide
PubChem CID91425517
Molecular FormulaC38H50F2N10O2
Molecular Weight716.88 g/mol
Exact Mass716.41
IUPAC Name4-[4-[5-[4-fluoro-3-[(3-methyl-4-piperidin-1-ylbutanoyl)amino]-1H-pyrazol-5-yl]-2-pyridinyl]piperidin-1-yl]-N-[4-fluoro-5-(6-methyl-3-pyridinyl)-1H-pyrazol-3-yl]-2,2-dimethylbutanamide
SMILESCc1ccc(-c2[nH]nc(NC(=O)C(C)(C)CCN3CCC(c4ccc(-c5[nH]nc(NC(=O)CC(C)CN6CCCCC6)c5F)cn4)CC3)c2F)cn1
InChIInChI=1S/C38H50F2N10O2/c1-24(23-50-15-6-5-7-16-50)20-30(51)43-35-31(39)34(45-47-35)28-10-11-29(42-22-28)26-12-17-49(18-13-26)19-14-38(3,4)37(52)44-36-32(40)33(46-48-36)27-9-8-25(2)41-21-27/h8-11,21-22,24,26H,5-7,12-20,23H2,1-4H3,(H2,43,45,47,51)(H2,44,46,48,52)
InChIKeyAZJPEUIHFIPKRB-UHFFFAOYSA-N
XLogP6.53
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.88
LogP ≤ 56.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[4-[5-[4-fluoro-3-[(3-methyl-4-piperidin-1-ylbutanoyl)amino]-1H-pyrazol-5-yl]-2-pyridinyl]piperidin-1-yl]-N-[4-fluoro-5-(6-methyl-3-pyridinyl)-1H-pyrazol-3-yl]-2,2-dimethylbutanamide with MolForge

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Launch Full Analysis

Related Compounds

2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one
CID 155177021
2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azaspiro[5.5]undecan-1-one
CID 155177171
N-[5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-4-piperidin-1-ylbutanamide
CID 44621189
2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 146635722
2-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one
CID 155177044
2-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 155177262
2-[(1S)-1-[2-fluoro-4-(4-fluoropyrazol-1-yl)phenyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one
CID 164616432
9-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
CID 164624422
2,2-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide
CID 137033855
N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]piperidine-4-carboxamide
CID 145713579
N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-methyl-1-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]piperidine-4-carboxamide
CID 145713603
4-ethyl-N-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]-1-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]piperidine-4-carboxamide
CID 145713605

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[4-fluoro-3-[(3-methyl-4-piperidin-1-ylbutanoyl)amino]-1H-pyrazol-5-yl]-2-pyridinyl]piperidin-1-yl]-N-[4-fluoro-5-(6-methyl-3-pyridinyl)-1H-pyrazol-3-yl]-2,2-dimethylbutanamide?
The IUPAC name of 4-[4-[5-[4-fluoro-3-[(3-methyl-4-piperidin-1-ylbutanoyl)amino]-1H-pyrazol-5-yl]-2-pyridinyl]piperidin-1-yl]-N-[4-fluoro-5-(6-methyl-3-pyridinyl)-1H-pyrazol-3-yl]-2,2-dimethylbutanamide (CID 91425517) is 4-[4-[5-[4-fluoro-3-[(3-methyl-4-piperidin-1-ylbutanoyl)amino]-1H-pyrazol-5-yl]-2-pyridinyl]piperidin-1-yl]-N-[4-fluoro-5-(6-methyl-3-pyridinyl)-1H-pyrazol-3-yl]-2,2-dimethylbutanamide.
What is the SMILES notation for 4-[4-[5-[4-fluoro-3-[(3-methyl-4-piperidin-1-ylbutanoyl)amino]-1H-pyrazol-5-yl]-2-pyridinyl]piperidin-1-yl]-N-[4-fluoro-5-(6-methyl-3-pyridinyl)-1H-pyrazol-3-yl]-2,2-dimethylbutanamide?
The canonical SMILES for 4-[4-[5-[4-fluoro-3-[(3-methyl-4-piperidin-1-ylbutanoyl)amino]-1H-pyrazol-5-yl]-2-pyridinyl]piperidin-1-yl]-N-[4-fluoro-5-(6-methyl-3-pyridinyl)-1H-pyrazol-3-yl]-2,2-dimethylbutanamide is Cc1ccc(-c2[nH]nc(NC(=O)C(C)(C)CCN3CCC(c4ccc(-c5[nH]nc(NC(=O)CC(C)CN6CCCCC6)c5F)cn4)CC3)c2F)cn1.
What is the InChIKey of 4-[4-[5-[4-fluoro-3-[(3-methyl-4-piperidin-1-ylbutanoyl)amino]-1H-pyrazol-5-yl]-2-pyridinyl]piperidin-1-yl]-N-[4-fluoro-5-(6-methyl-3-pyridinyl)-1H-pyrazol-3-yl]-2,2-dimethylbutanamide?
The InChIKey is AZJPEUIHFIPKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50F2N10O2/c1-24(23-50-15-6-5-7-16-50)20-30(51)43-35-31(39)34(45-47-35)28-10-11-29(42-22-28)26-12-17-49(18-13-26)19-14-38(3,4)37(52)44-36-32(40)33(46-48-36)27-9-8-25(2)41-21-27/h8-11,21-22,24,26H,5-7,12-20,23H2,1-4H3,(H2,43,45,47,51)(H2,44,46,48,52).
What are the key properties of 4-[4-[5-[4-fluoro-3-[(3-methyl-4-piperidin-1-ylbutanoyl)amino]-1H-pyrazol-5-yl]-2-pyridinyl]piperidin-1-yl]-N-[4-fluoro-5-(6-methyl-3-pyridinyl)-1H-pyrazol-3-yl]-2,2-dimethylbutanamide?
4-[4-[5-[4-fluoro-3-[(3-methyl-4-piperidin-1-ylbutanoyl)amino]-1H-pyrazol-5-yl]-2-pyridinyl]piperidin-1-yl]-N-[4-fluoro-5-(6-methyl-3-pyridinyl)-1H-pyrazol-3-yl]-2,2-dimethylbutanamide has a molecular weight of 716.88 g/mol, XLogP of 6.53, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[4-fluoro-3-[(3-methyl-4-piperidin-1-ylbutanoyl)amino]-1H-pyrazol-5-yl]-2-pyridinyl]piperidin-1-yl]-N-[4-fluoro-5-(6-methyl-3-pyridinyl)-1H-pyrazol-3-yl]-2,2-dimethylbutanamide is sourced from PubChem (CID 91425517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).