N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypyrrolidin-1-yl]acetamide

C29H31F3N10O2 — CID 170672855

IUPACN-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypyrrolidin-1-yl]acetamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4cc(C(F)(F)F)n(C)n4)C3)cccc12
InChIInChI=1S/C29H31F3N10O2/c1-16-12-34-28(36-23-10-17(2)40(3)38-23)37-26(16)20-13-33-27-19(20)6-5-7-21(27)35-24(43)15-42-9-8-18(14-42)44-25-11-22(29(30,31)32)41(4)39-25/h5-7,10-13,18,33H,8-9,14-15H2,1-4H3,(H,35,43)(H,34,36,37,38)/t18-/m0/s1
InChIKeyIYWCSOBDTCQBQE-SFHVURJKSA-N
MW608.63 g/mol
LogP4.56
Rot. Bonds8

About N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypyrrolidin-1-yl]acetamide

N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypyrrolidin-1-yl]acetamide (PubChem CID 170672855) has the molecular formula C29H31F3N10O2 and a molecular weight of 608.63 g/mol. Its IUPAC name is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypyrrolidin-1-yl]acetamide
PubChem CID170672855
Molecular FormulaC29H31F3N10O2
Molecular Weight608.63 g/mol
Exact Mass608.26
IUPAC NameN-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypyrrolidin-1-yl]acetamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4cc(C(F)(F)F)n(C)n4)C3)cccc12
InChIInChI=1S/C29H31F3N10O2/c1-16-12-34-28(36-23-10-17(2)40(3)38-23)37-26(16)20-13-33-27-19(20)6-5-7-21(27)35-24(43)15-42-9-8-18(14-42)44-25-11-22(29(30,31)32)41(4)39-25/h5-7,10-13,18,33H,8-9,14-15H2,1-4H3,(H,35,43)(H,34,36,37,38)/t18-/m0/s1
InChIKeyIYWCSOBDTCQBQE-SFHVURJKSA-N
XLogP4.56
TPSA130.81 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.63
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypyrrolidin-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypyrrolidin-1-yl]acetamide?
The IUPAC name of N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypyrrolidin-1-yl]acetamide (CID 170672855) is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypyrrolidin-1-yl]acetamide?
The canonical SMILES for N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypyrrolidin-1-yl]acetamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4cc(C(F)(F)F)n(C)n4)C3)cccc12.
What is the InChIKey of N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypyrrolidin-1-yl]acetamide?
The InChIKey is IYWCSOBDTCQBQE-SFHVURJKSA-N. The full InChI is InChI=1S/C29H31F3N10O2/c1-16-12-34-28(36-23-10-17(2)40(3)38-23)37-26(16)20-13-33-27-19(20)6-5-7-21(27)35-24(43)15-42-9-8-18(14-42)44-25-11-22(29(30,31)32)41(4)39-25/h5-7,10-13,18,33H,8-9,14-15H2,1-4H3,(H,35,43)(H,34,36,37,38)/t18-/m0/s1.
What are the key properties of N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypyrrolidin-1-yl]acetamide?
N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypyrrolidin-1-yl]acetamide has a molecular weight of 608.63 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypyrrolidin-1-yl]acetamide is sourced from PubChem (CID 170672855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).