(4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-methyl-N-[5-(trifluoromethyl)-3H-isoindol-1-yl]pyrrolidine-2-carboxamide;fluoromethane

C32H31F4N7O3 — CID 145133856

IUPAC(4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-methyl-N-[5-(trifluoromethyl)-3H-isoindol-1-yl]pyrrolidine-2-carboxamide;fluoromethane
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](C)CC2C(=O)NC2=NCc3cc(C(F)(F)F)ccc32)c2ccc(Nc3cncnc3)cc12.CF
InChIInChI=1S/C31H28F3N7O3.CH3F/c1-17-7-27(30(44)39-29-23-5-3-20(31(32,33)34)8-19(23)10-37-29)41(13-17)28(43)15-40-14-25(18(2)42)24-9-21(4-6-26(24)40)38-22-11-35-16-36-12-22;1-2/h3-6,8-9,11-12,14,16-17,27,38H,7,10,13,15H2,1-2H3,(H,37,39,44);1H3/t17-,27?;/m1./s1
InChIKeyGIRVIBUFNHEKCJ-DHSRBXMMSA-N
MW637.64 g/mol
LogP5.30
Rot. Bonds6

About (4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-methyl-N-[5-(trifluoromethyl)-3H-isoindol-1-yl]pyrrolidine-2-carboxamide;fluoromethane

(4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-methyl-N-[5-(trifluoromethyl)-3H-isoindol-1-yl]pyrrolidine-2-carboxamide;fluoromethane (PubChem CID 145133856) has the molecular formula C32H31F4N7O3 and a molecular weight of 637.64 g/mol. Its IUPAC name is (4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-methyl-N-[5-(trifluoromethyl)-3H-isoindol-1-yl]pyrrolidine-2-carboxamide;fluoromethane.

Molecular Properties

Compound Name(4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-methyl-N-[5-(trifluoromethyl)-3H-isoindol-1-yl]pyrrolidine-2-carboxamide;fluoromethane
PubChem CID145133856
Molecular FormulaC32H31F4N7O3
Molecular Weight637.64 g/mol
Exact Mass637.24
IUPAC Name(4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-methyl-N-[5-(trifluoromethyl)-3H-isoindol-1-yl]pyrrolidine-2-carboxamide;fluoromethane
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](C)CC2C(=O)NC2=NCc3cc(C(F)(F)F)ccc32)c2ccc(Nc3cncnc3)cc12.CF
InChIInChI=1S/C31H28F3N7O3.CH3F/c1-17-7-27(30(44)39-29-23-5-3-20(31(32,33)34)8-19(23)10-37-29)41(13-17)28(43)15-40-14-25(18(2)42)24-9-21(4-6-26(24)40)38-22-11-35-16-36-12-22;1-2/h3-6,8-9,11-12,14,16-17,27,38H,7,10,13,15H2,1-2H3,(H,37,39,44);1H3/t17-,27?;/m1./s1
InChIKeyGIRVIBUFNHEKCJ-DHSRBXMMSA-N
XLogP5.30
TPSA121.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.64
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-methyl-N-[5-(trifluoromethyl)-3H-isoindol-1-yl]pyrrolidine-2-carboxamide;fluoromethane?
The IUPAC name of (4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-methyl-N-[5-(trifluoromethyl)-3H-isoindol-1-yl]pyrrolidine-2-carboxamide;fluoromethane (CID 145133856) is (4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-methyl-N-[5-(trifluoromethyl)-3H-isoindol-1-yl]pyrrolidine-2-carboxamide;fluoromethane.
What is the SMILES notation for (4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-methyl-N-[5-(trifluoromethyl)-3H-isoindol-1-yl]pyrrolidine-2-carboxamide;fluoromethane?
The canonical SMILES for (4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-methyl-N-[5-(trifluoromethyl)-3H-isoindol-1-yl]pyrrolidine-2-carboxamide;fluoromethane is CC(=O)c1cn(CC(=O)N2C[C@H](C)CC2C(=O)NC2=NCc3cc(C(F)(F)F)ccc32)c2ccc(Nc3cncnc3)cc12.CF.
What is the InChIKey of (4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-methyl-N-[5-(trifluoromethyl)-3H-isoindol-1-yl]pyrrolidine-2-carboxamide;fluoromethane?
The InChIKey is GIRVIBUFNHEKCJ-DHSRBXMMSA-N. The full InChI is InChI=1S/C31H28F3N7O3.CH3F/c1-17-7-27(30(44)39-29-23-5-3-20(31(32,33)34)8-19(23)10-37-29)41(13-17)28(43)15-40-14-25(18(2)42)24-9-21(4-6-26(24)40)38-22-11-35-16-36-12-22;1-2/h3-6,8-9,11-12,14,16-17,27,38H,7,10,13,15H2,1-2H3,(H,37,39,44);1H3/t17-,27?;/m1./s1.
What are the key properties of (4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-methyl-N-[5-(trifluoromethyl)-3H-isoindol-1-yl]pyrrolidine-2-carboxamide;fluoromethane?
(4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-methyl-N-[5-(trifluoromethyl)-3H-isoindol-1-yl]pyrrolidine-2-carboxamide;fluoromethane has a molecular weight of 637.64 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-methyl-N-[5-(trifluoromethyl)-3H-isoindol-1-yl]pyrrolidine-2-carboxamide;fluoromethane is sourced from PubChem (CID 145133856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).