(1S)-1-[[2-carbamoyl-7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C26H23F2N7O4 — CID 25055323

IUPAC(1S)-1-[[2-carbamoyl-7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NCc1cc(C(=O)NCc2ccc(F)c(F)c2)n2nc(C(N)=O)nc2n1
InChIInChI=1S/C26H23F2N7O4/c1-12-15-5-7-20(17(15)4-3-16(12)25(38)39)30-11-14-9-21(35-26(32-14)33-23(34-35)22(29)36)24(37)31-10-13-2-6-18(27)19(28)8-13/h2-4,6,8-9,20,30H,5,7,10-11H2,1H3,(H2,29,36)(H,31,37)(H,38,39)/t20-/m0/s1
InChIKeyPSLUYCVZFDAHJB-FQEVSTJZSA-N
MW535.51 g/mol
LogP2.22
Rot. Bonds8

About (1S)-1-[[2-carbamoyl-7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[2-carbamoyl-7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 25055323) has the molecular formula C26H23F2N7O4 and a molecular weight of 535.51 g/mol. Its IUPAC name is (1S)-1-[[2-carbamoyl-7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[2-carbamoyl-7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID25055323
Molecular FormulaC26H23F2N7O4
Molecular Weight535.51 g/mol
Exact Mass535.18
IUPAC Name(1S)-1-[[2-carbamoyl-7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NCc1cc(C(=O)NCc2ccc(F)c(F)c2)n2nc(C(N)=O)nc2n1
InChIInChI=1S/C26H23F2N7O4/c1-12-15-5-7-20(17(15)4-3-16(12)25(38)39)30-11-14-9-21(35-26(32-14)33-23(34-35)22(29)36)24(37)31-10-13-2-6-18(27)19(28)8-13/h2-4,6,8-9,20,30H,5,7,10-11H2,1H3,(H2,29,36)(H,31,37)(H,38,39)/t20-/m0/s1
InChIKeyPSLUYCVZFDAHJB-FQEVSTJZSA-N
XLogP2.22
TPSA164.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.51
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1S)-1-[[2-carbamoyl-7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[2-carbamoyl-7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[2-carbamoyl-7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 25055323) is (1S)-1-[[2-carbamoyl-7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-1-[[2-carbamoyl-7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[2-carbamoyl-7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1c(C(=O)O)ccc2c1CC[C@@H]2NCc1cc(C(=O)NCc2ccc(F)c(F)c2)n2nc(C(N)=O)nc2n1.
What is the InChIKey of (1S)-1-[[2-carbamoyl-7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is PSLUYCVZFDAHJB-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H23F2N7O4/c1-12-15-5-7-20(17(15)4-3-16(12)25(38)39)30-11-14-9-21(35-26(32-14)33-23(34-35)22(29)36)24(37)31-10-13-2-6-18(27)19(28)8-13/h2-4,6,8-9,20,30H,5,7,10-11H2,1H3,(H2,29,36)(H,31,37)(H,38,39)/t20-/m0/s1.
What are the key properties of (1S)-1-[[2-carbamoyl-7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[2-carbamoyl-7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 535.51 g/mol, XLogP of 2.22, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[2-carbamoyl-7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 25055323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).