(1S)-1-[[7-[(3-chloro-4-fluorobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

C24H17ClFN5O4 — CID 91461689

IUPAC(1S)-1-[[7-[(3-chloro-4-fluorobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1ncnc2c(NC(=O)c3ccc(F)c(Cl)c3)c[nH]c12
InChIInChI=1S/C24H17ClFN5O4/c25-15-8-12(2-5-16(15)26)22(32)31-18-9-27-20-19(18)28-10-29-21(20)23(33)30-17-6-3-11-7-13(24(34)35)1-4-14(11)17/h1-2,4-5,7-10,17,27H,3,6H2,(H,30,33)(H,31,32)(H,34,35)/t17-/m0/s1
InChIKeyKVFSSPFXYXNMKD-KRWDZBQOSA-N
MW493.88 g/mol
LogP4.12
Rot. Bonds5

About (1S)-1-[[7-[(3-chloro-4-fluorobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[7-[(3-chloro-4-fluorobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 91461689) has the molecular formula C24H17ClFN5O4 and a molecular weight of 493.88 g/mol. Its IUPAC name is (1S)-1-[[7-[(3-chloro-4-fluorobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[7-[(3-chloro-4-fluorobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID91461689
Molecular FormulaC24H17ClFN5O4
Molecular Weight493.88 g/mol
Exact Mass493.10
IUPAC Name(1S)-1-[[7-[(3-chloro-4-fluorobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1ncnc2c(NC(=O)c3ccc(F)c(Cl)c3)c[nH]c12
InChIInChI=1S/C24H17ClFN5O4/c25-15-8-12(2-5-16(15)26)22(32)31-18-9-27-20-19(18)28-10-29-21(20)23(33)30-17-6-3-11-7-13(24(34)35)1-4-14(11)17/h1-2,4-5,7-10,17,27H,3,6H2,(H,30,33)(H,31,32)(H,34,35)/t17-/m0/s1
InChIKeyKVFSSPFXYXNMKD-KRWDZBQOSA-N
XLogP4.12
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.88
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1S)-1-[[7-[(3-chloro-4-fluorobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carbonyl]amino]-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-[[7-[(3-chloro-4-fluorobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[7-[(3-chloro-4-fluorobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 91461689) is (1S)-1-[[7-[(3-chloro-4-fluorobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-1-[[7-[(3-chloro-4-fluorobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[7-[(3-chloro-4-fluorobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is O=C(O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1ncnc2c(NC(=O)c3ccc(F)c(Cl)c3)c[nH]c12.
What is the InChIKey of (1S)-1-[[7-[(3-chloro-4-fluorobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is KVFSSPFXYXNMKD-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H17ClFN5O4/c25-15-8-12(2-5-16(15)26)22(32)31-18-9-27-20-19(18)28-10-29-21(20)23(33)30-17-6-3-11-7-13(24(34)35)1-4-14(11)17/h1-2,4-5,7-10,17,27H,3,6H2,(H,30,33)(H,31,32)(H,34,35)/t17-/m0/s1.
What are the key properties of (1S)-1-[[7-[(3-chloro-4-fluorobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[7-[(3-chloro-4-fluorobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 493.88 g/mol, XLogP of 4.12, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[7-[(3-chloro-4-fluorobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 91461689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).