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

C30H28F2N6O5 — CID 59461616

IUPAC(1S)-1-[[3-fluoro-5-[(4-fluoro-3-morpholin-4-ylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(N3CCOCC3)c2)nc2c(F)cnn12
InChIInChI=1S/C30H28F2N6O5/c1-16-18-5-7-23(20(18)4-3-19(16)30(41)42)36-29(40)26-13-24(35-27-22(32)15-34-38(26)27)28(39)33-14-17-2-6-21(31)25(12-17)37-8-10-43-11-9-37/h2-4,6,12-13,15,23H,5,7-11,14H2,1H3,(H,33,39)(H,36,40)(H,41,42)/t23-/m0/s1
InChIKeyWGDACYWNHXBPNT-QHCPKHFHSA-N
MW590.59 g/mol
LogP3.20
Rot. Bonds7

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

(1S)-1-[[3-fluoro-5-[(4-fluoro-3-morpholin-4-ylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 59461616) has the molecular formula C30H28F2N6O5 and a molecular weight of 590.59 g/mol. Its IUPAC name is (1S)-1-[[3-fluoro-5-[(4-fluoro-3-morpholin-4-ylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[3-fluoro-5-[(4-fluoro-3-morpholin-4-ylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID59461616
Molecular FormulaC30H28F2N6O5
Molecular Weight590.59 g/mol
Exact Mass590.21
IUPAC Name(1S)-1-[[3-fluoro-5-[(4-fluoro-3-morpholin-4-ylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(N3CCOCC3)c2)nc2c(F)cnn12
InChIInChI=1S/C30H28F2N6O5/c1-16-18-5-7-23(20(18)4-3-19(16)30(41)42)36-29(40)26-13-24(35-27-22(32)15-34-38(26)27)28(39)33-14-17-2-6-21(31)25(12-17)37-8-10-43-11-9-37/h2-4,6,12-13,15,23H,5,7-11,14H2,1H3,(H,33,39)(H,36,40)(H,41,42)/t23-/m0/s1
InChIKeyWGDACYWNHXBPNT-QHCPKHFHSA-N
XLogP3.20
TPSA138.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.59
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S)-1-[[3-fluoro-5-[(4-fluoro-3-morpholin-4-ylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-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-[[3-fluoro-5-[(4-fluoro-3-morpholin-4-ylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[3-fluoro-5-[(4-fluoro-3-morpholin-4-ylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 59461616) is (1S)-1-[[3-fluoro-5-[(4-fluoro-3-morpholin-4-ylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-1-[[3-fluoro-5-[(4-fluoro-3-morpholin-4-ylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[3-fluoro-5-[(4-fluoro-3-morpholin-4-ylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(N3CCOCC3)c2)nc2c(F)cnn12.
What is the InChIKey of (1S)-1-[[3-fluoro-5-[(4-fluoro-3-morpholin-4-ylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is WGDACYWNHXBPNT-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H28F2N6O5/c1-16-18-5-7-23(20(18)4-3-19(16)30(41)42)36-29(40)26-13-24(35-27-22(32)15-34-38(26)27)28(39)33-14-17-2-6-21(31)25(12-17)37-8-10-43-11-9-37/h2-4,6,12-13,15,23H,5,7-11,14H2,1H3,(H,33,39)(H,36,40)(H,41,42)/t23-/m0/s1.
What are the key properties of (1S)-1-[[3-fluoro-5-[(4-fluoro-3-morpholin-4-ylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[3-fluoro-5-[(4-fluoro-3-morpholin-4-ylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 590.59 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[3-fluoro-5-[(4-fluoro-3-morpholin-4-ylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 59461616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).