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

C26H23F2N5O3 — CID 25055079

IUPAC(1S)-1-[[4-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidin-2-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)n2cncc2n1
InChIInChI=1S/C26H23F2N5O3/c1-14-17-5-7-22(19(17)4-3-18(14)26(35)36)30-11-16-9-23(33-13-29-12-24(33)32-16)25(34)31-10-15-2-6-20(27)21(28)8-15/h2-4,6,8-9,12-13,22,30H,5,7,10-11H2,1H3,(H,31,34)(H,35,36)/t22-/m0/s1
InChIKeyKKRKGXDWAMYIAO-QFIPXVFZSA-N
MW491.50 g/mol
LogP3.72
Rot. Bonds7

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

(1S)-1-[[4-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidin-2-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 25055079) has the molecular formula C26H23F2N5O3 and a molecular weight of 491.50 g/mol. Its IUPAC name is (1S)-1-[[4-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidin-2-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[4-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidin-2-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID25055079
Molecular FormulaC26H23F2N5O3
Molecular Weight491.50 g/mol
Exact Mass491.18
IUPAC Name(1S)-1-[[4-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidin-2-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)n2cncc2n1
InChIInChI=1S/C26H23F2N5O3/c1-14-17-5-7-22(19(17)4-3-18(14)26(35)36)30-11-16-9-23(33-13-29-12-24(33)32-16)25(34)31-10-15-2-6-20(27)21(28)8-15/h2-4,6,8-9,12-13,22,30H,5,7,10-11H2,1H3,(H,31,34)(H,35,36)/t22-/m0/s1
InChIKeyKKRKGXDWAMYIAO-QFIPXVFZSA-N
XLogP3.72
TPSA108.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S)-1-[[4-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidin-2-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-[[4-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidin-2-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[4-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidin-2-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 25055079) is (1S)-1-[[4-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidin-2-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-1-[[4-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidin-2-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[4-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidin-2-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)n2cncc2n1.
What is the InChIKey of (1S)-1-[[4-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidin-2-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is KKRKGXDWAMYIAO-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H23F2N5O3/c1-14-17-5-7-22(19(17)4-3-18(14)26(35)36)30-11-16-9-23(33-13-29-12-24(33)32-16)25(34)31-10-15-2-6-20(27)21(28)8-15/h2-4,6,8-9,12-13,22,30H,5,7,10-11H2,1H3,(H,31,34)(H,35,36)/t22-/m0/s1.
What are the key properties of (1S)-1-[[4-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidin-2-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[4-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidin-2-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 491.50 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[4-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidin-2-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 25055079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).