(1R,2S)-1-[[3-fluoro-5-[(2-fluoro-4-pyridinyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid

C24H18F2N6O5 — CID 24873159

IUPAC(1R,2S)-1-[[3-fluoro-5-[(2-fluoro-4-pyridinyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C[C@H](O)[C@@H]2NC(=O)c1cc(C(=O)NCc2ccnc(F)c2)nc2c(F)cnn12
InChIInChI=1S/C24H18F2N6O5/c25-15-10-29-32-17(8-16(30-21(15)32)22(34)28-9-11-3-4-27-19(26)5-11)23(35)31-20-14-2-1-12(24(36)37)6-13(14)7-18(20)33/h1-6,8,10,18,20,33H,7,9H2,(H,28,34)(H,31,35)(H,36,37)/t18-,20+/m0/s1
InChIKeyKFYVURMFPDZLRI-AZUAARDMSA-N
MW508.44 g/mol
LogP1.42
Rot. Bonds6

About (1R,2S)-1-[[3-fluoro-5-[(2-fluoro-4-pyridinyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid

(1R,2S)-1-[[3-fluoro-5-[(2-fluoro-4-pyridinyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 24873159) has the molecular formula C24H18F2N6O5 and a molecular weight of 508.44 g/mol. Its IUPAC name is (1R,2S)-1-[[3-fluoro-5-[(2-fluoro-4-pyridinyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1R,2S)-1-[[3-fluoro-5-[(2-fluoro-4-pyridinyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID24873159
Molecular FormulaC24H18F2N6O5
Molecular Weight508.44 g/mol
Exact Mass508.13
IUPAC Name(1R,2S)-1-[[3-fluoro-5-[(2-fluoro-4-pyridinyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C[C@H](O)[C@@H]2NC(=O)c1cc(C(=O)NCc2ccnc(F)c2)nc2c(F)cnn12
InChIInChI=1S/C24H18F2N6O5/c25-15-10-29-32-17(8-16(30-21(15)32)22(34)28-9-11-3-4-27-19(26)5-11)23(35)31-20-14-2-1-12(24(36)37)6-13(14)7-18(20)33/h1-6,8,10,18,20,33H,7,9H2,(H,28,34)(H,31,35)(H,36,37)/t18-,20+/m0/s1
InChIKeyKFYVURMFPDZLRI-AZUAARDMSA-N
XLogP1.42
TPSA158.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.44
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[[3-fluoro-5-[(2-fluoro-4-pyridinyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1R,2S)-1-[[3-fluoro-5-[(2-fluoro-4-pyridinyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid (CID 24873159) is (1R,2S)-1-[[3-fluoro-5-[(2-fluoro-4-pyridinyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1R,2S)-1-[[3-fluoro-5-[(2-fluoro-4-pyridinyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1R,2S)-1-[[3-fluoro-5-[(2-fluoro-4-pyridinyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid is O=C(O)c1ccc2c(c1)C[C@H](O)[C@@H]2NC(=O)c1cc(C(=O)NCc2ccnc(F)c2)nc2c(F)cnn12.
What is the InChIKey of (1R,2S)-1-[[3-fluoro-5-[(2-fluoro-4-pyridinyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is KFYVURMFPDZLRI-AZUAARDMSA-N. The full InChI is InChI=1S/C24H18F2N6O5/c25-15-10-29-32-17(8-16(30-21(15)32)22(34)28-9-11-3-4-27-19(26)5-11)23(35)31-20-14-2-1-12(24(36)37)6-13(14)7-18(20)33/h1-6,8,10,18,20,33H,7,9H2,(H,28,34)(H,31,35)(H,36,37)/t18-,20+/m0/s1.
What are the key properties of (1R,2S)-1-[[3-fluoro-5-[(2-fluoro-4-pyridinyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid?
(1R,2S)-1-[[3-fluoro-5-[(2-fluoro-4-pyridinyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 508.44 g/mol, XLogP of 1.42, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[[3-fluoro-5-[(2-fluoro-4-pyridinyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 24873159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).