N-[4-fluoro-5-[5-fluoro-6-[1-[4-[[4-fluoro-5-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2-methyl-4-oxobutyl]pyrrolidin-3-yl]-3-pyridinyl]-1H-pyrazol-3-yl]-3-methyl-4-pyrrolidin-1-ylbutanamide

C35H43F3N10O3 — CID 91137710

IUPACN-[4-fluoro-5-[5-fluoro-6-[1-[4-[[4-fluoro-5-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2-methyl-4-oxobutyl]pyrrolidin-3-yl]-3-pyridinyl]-1H-pyrazol-3-yl]-3-methyl-4-pyrrolidin-1-ylbutanamide
SMILESCOc1ccc(-c2[nH]nc(NC(=O)CC(C)CN3CCC(c4ncc(-c5[nH]nc(NC(=O)CC(C)CN6CCCC6)c5F)cc4F)C3)c2F)cn1
InChIInChI=1S/C35H43F3N10O3/c1-20(17-47-9-4-5-10-47)12-26(49)42-35-30(38)33(44-46-35)24-14-25(36)31(40-16-24)23-8-11-48(19-23)18-21(2)13-27(50)41-34-29(37)32(43-45-34)22-6-7-28(51-3)39-15-22/h6-7,14-16,20-21,23H,4-5,8-13,17-19H2,1-3H3,(H2,41,43,45,50)(H2,42,44,46,49)
InChIKeyOXRMKJNOKKYSBG-UHFFFAOYSA-N
MW708.79 g/mol
LogP5.20
Rot. Bonds14

About N-[4-fluoro-5-[5-fluoro-6-[1-[4-[[4-fluoro-5-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2-methyl-4-oxobutyl]pyrrolidin-3-yl]-3-pyridinyl]-1H-pyrazol-3-yl]-3-methyl-4-pyrrolidin-1-ylbutanamide

N-[4-fluoro-5-[5-fluoro-6-[1-[4-[[4-fluoro-5-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2-methyl-4-oxobutyl]pyrrolidin-3-yl]-3-pyridinyl]-1H-pyrazol-3-yl]-3-methyl-4-pyrrolidin-1-ylbutanamide (PubChem CID 91137710) has the molecular formula C35H43F3N10O3 and a molecular weight of 708.79 g/mol. Its IUPAC name is N-[4-fluoro-5-[5-fluoro-6-[1-[4-[[4-fluoro-5-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2-methyl-4-oxobutyl]pyrrolidin-3-yl]-3-pyridinyl]-1H-pyrazol-3-yl]-3-methyl-4-pyrrolidin-1-ylbutanamide.

Molecular Properties

Compound NameN-[4-fluoro-5-[5-fluoro-6-[1-[4-[[4-fluoro-5-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2-methyl-4-oxobutyl]pyrrolidin-3-yl]-3-pyridinyl]-1H-pyrazol-3-yl]-3-methyl-4-pyrrolidin-1-ylbutanamide
PubChem CID91137710
Molecular FormulaC35H43F3N10O3
Molecular Weight708.79 g/mol
Exact Mass708.35
IUPAC NameN-[4-fluoro-5-[5-fluoro-6-[1-[4-[[4-fluoro-5-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2-methyl-4-oxobutyl]pyrrolidin-3-yl]-3-pyridinyl]-1H-pyrazol-3-yl]-3-methyl-4-pyrrolidin-1-ylbutanamide
SMILESCOc1ccc(-c2[nH]nc(NC(=O)CC(C)CN3CCC(c4ncc(-c5[nH]nc(NC(=O)CC(C)CN6CCCC6)c5F)cc4F)C3)c2F)cn1
InChIInChI=1S/C35H43F3N10O3/c1-20(17-47-9-4-5-10-47)12-26(49)42-35-30(38)33(44-46-35)24-14-25(36)31(40-16-24)23-8-11-48(19-23)18-21(2)13-27(50)41-34-29(37)32(43-45-34)22-6-7-28(51-3)39-15-22/h6-7,14-16,20-21,23H,4-5,8-13,17-19H2,1-3H3,(H2,41,43,45,50)(H2,42,44,46,49)
InChIKeyOXRMKJNOKKYSBG-UHFFFAOYSA-N
XLogP5.20
TPSA157.05 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.79
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[4-fluoro-5-[5-fluoro-6-[1-[4-[[4-fluoro-5-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2-methyl-4-oxobutyl]pyrrolidin-3-yl]-3-pyridinyl]-1H-pyrazol-3-yl]-3-methyl-4-pyrrolidin-1-ylbutanamide with MolForge

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Related Compounds

US9782415, Example 243
CID 67500853
N-(5-ethyl-1H-pyrazol-3-yl)-5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67500855
(R)-5-(2-(5-fluoro-2-methoxypyridin-3-yl)pyrrolidin-1-yl)-N-(3-methyl-1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67500926
5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67500931
N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67502497
N-[4-fluoro-5-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]-4-pyrrolidin-1-ylbutanamide
CID 44621015
N-[4-fluoro-5-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]-3,3-dimethyl-4-piperidin-1-ylbutanamide
CID 44621064
N-[4-fluoro-5-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]-4-piperidin-1-ylbutanamide
CID 44621099
N-[4-fluoro-5-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]-2,2-dimethyl-4-pyrrolidin-1-ylbutanamide
CID 44621104
N-[4-fluoro-5-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]-2,2-dimethyl-4-piperidin-1-ylbutanamide
CID 44621145
N-[4-fluoro-5-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]-3,3-dimethyl-4-pyrrolidin-1-ylbutanamide
CID 44621183
N-[4-fluoro-5-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]-2-methyl-4-piperidin-1-ylbutanamide
CID 45107185

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-[5-fluoro-6-[1-[4-[[4-fluoro-5-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2-methyl-4-oxobutyl]pyrrolidin-3-yl]-3-pyridinyl]-1H-pyrazol-3-yl]-3-methyl-4-pyrrolidin-1-ylbutanamide?
The IUPAC name of N-[4-fluoro-5-[5-fluoro-6-[1-[4-[[4-fluoro-5-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2-methyl-4-oxobutyl]pyrrolidin-3-yl]-3-pyridinyl]-1H-pyrazol-3-yl]-3-methyl-4-pyrrolidin-1-ylbutanamide (CID 91137710) is N-[4-fluoro-5-[5-fluoro-6-[1-[4-[[4-fluoro-5-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2-methyl-4-oxobutyl]pyrrolidin-3-yl]-3-pyridinyl]-1H-pyrazol-3-yl]-3-methyl-4-pyrrolidin-1-ylbutanamide.
What is the SMILES notation for N-[4-fluoro-5-[5-fluoro-6-[1-[4-[[4-fluoro-5-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2-methyl-4-oxobutyl]pyrrolidin-3-yl]-3-pyridinyl]-1H-pyrazol-3-yl]-3-methyl-4-pyrrolidin-1-ylbutanamide?
The canonical SMILES for N-[4-fluoro-5-[5-fluoro-6-[1-[4-[[4-fluoro-5-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2-methyl-4-oxobutyl]pyrrolidin-3-yl]-3-pyridinyl]-1H-pyrazol-3-yl]-3-methyl-4-pyrrolidin-1-ylbutanamide is COc1ccc(-c2[nH]nc(NC(=O)CC(C)CN3CCC(c4ncc(-c5[nH]nc(NC(=O)CC(C)CN6CCCC6)c5F)cc4F)C3)c2F)cn1.
What is the InChIKey of N-[4-fluoro-5-[5-fluoro-6-[1-[4-[[4-fluoro-5-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2-methyl-4-oxobutyl]pyrrolidin-3-yl]-3-pyridinyl]-1H-pyrazol-3-yl]-3-methyl-4-pyrrolidin-1-ylbutanamide?
The InChIKey is OXRMKJNOKKYSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F3N10O3/c1-20(17-47-9-4-5-10-47)12-26(49)42-35-30(38)33(44-46-35)24-14-25(36)31(40-16-24)23-8-11-48(19-23)18-21(2)13-27(50)41-34-29(37)32(43-45-34)22-6-7-28(51-3)39-15-22/h6-7,14-16,20-21,23H,4-5,8-13,17-19H2,1-3H3,(H2,41,43,45,50)(H2,42,44,46,49).
What are the key properties of N-[4-fluoro-5-[5-fluoro-6-[1-[4-[[4-fluoro-5-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2-methyl-4-oxobutyl]pyrrolidin-3-yl]-3-pyridinyl]-1H-pyrazol-3-yl]-3-methyl-4-pyrrolidin-1-ylbutanamide?
N-[4-fluoro-5-[5-fluoro-6-[1-[4-[[4-fluoro-5-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2-methyl-4-oxobutyl]pyrrolidin-3-yl]-3-pyridinyl]-1H-pyrazol-3-yl]-3-methyl-4-pyrrolidin-1-ylbutanamide has a molecular weight of 708.79 g/mol, XLogP of 5.20, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-[5-fluoro-6-[1-[4-[[4-fluoro-5-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2-methyl-4-oxobutyl]pyrrolidin-3-yl]-3-pyridinyl]-1H-pyrazol-3-yl]-3-methyl-4-pyrrolidin-1-ylbutanamide is sourced from PubChem (CID 91137710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).