prop-2-enyl (1S)-1-[[3-fluoro-5-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

C32H32FN7O5 — CID 59462204

IUPACprop-2-enyl (1S)-1-[[3-fluoro-5-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
SMILESC=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccnc(N3CCOCC3)c2)nc2c(F)cnn12
InChIInChI=1S/C32H32FN7O5/c1-3-12-45-32(43)22-4-5-23-21(19(22)2)6-7-25(23)38-31(42)27-16-26(37-29-24(33)18-36-40(27)29)30(41)35-17-20-8-9-34-28(15-20)39-10-13-44-14-11-39/h3-5,8-9,15-16,18,25H,1,6-7,10-14,17H2,2H3,(H,35,41)(H,38,42)/t25-/m0/s1
InChIKeyPWMLRSLQTQNEQC-VWLOTQADSA-N
MW613.65 g/mol
LogP3.10
Rot. Bonds9

About prop-2-enyl (1S)-1-[[3-fluoro-5-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

prop-2-enyl (1S)-1-[[3-fluoro-5-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 59462204) has the molecular formula C32H32FN7O5 and a molecular weight of 613.65 g/mol. Its IUPAC name is prop-2-enyl (1S)-1-[[3-fluoro-5-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (1S)-1-[[3-fluoro-5-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID59462204
Molecular FormulaC32H32FN7O5
Molecular Weight613.65 g/mol
Exact Mass613.24
IUPAC Nameprop-2-enyl (1S)-1-[[3-fluoro-5-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
SMILESC=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccnc(N3CCOCC3)c2)nc2c(F)cnn12
InChIInChI=1S/C32H32FN7O5/c1-3-12-45-32(43)22-4-5-23-21(19(22)2)6-7-25(23)38-31(42)27-16-26(37-29-24(33)18-36-40(27)29)30(41)35-17-20-8-9-34-28(15-20)39-10-13-44-14-11-39/h3-5,8-9,15-16,18,25H,1,6-7,10-14,17H2,2H3,(H,35,41)(H,38,42)/t25-/m0/s1
InChIKeyPWMLRSLQTQNEQC-VWLOTQADSA-N
XLogP3.10
TPSA140.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.65
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze prop-2-enyl (1S)-1-[[3-fluoro-5-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (1S)-1-[[3-fluoro-5-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of prop-2-enyl (1S)-1-[[3-fluoro-5-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 59462204) is prop-2-enyl (1S)-1-[[3-fluoro-5-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for prop-2-enyl (1S)-1-[[3-fluoro-5-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for prop-2-enyl (1S)-1-[[3-fluoro-5-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is C=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccnc(N3CCOCC3)c2)nc2c(F)cnn12.
What is the InChIKey of prop-2-enyl (1S)-1-[[3-fluoro-5-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is PWMLRSLQTQNEQC-VWLOTQADSA-N. The full InChI is InChI=1S/C32H32FN7O5/c1-3-12-45-32(43)22-4-5-23-21(19(22)2)6-7-25(23)38-31(42)27-16-26(37-29-24(33)18-36-40(27)29)30(41)35-17-20-8-9-34-28(15-20)39-10-13-44-14-11-39/h3-5,8-9,15-16,18,25H,1,6-7,10-14,17H2,2H3,(H,35,41)(H,38,42)/t25-/m0/s1.
What are the key properties of prop-2-enyl (1S)-1-[[3-fluoro-5-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
prop-2-enyl (1S)-1-[[3-fluoro-5-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 613.65 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (1S)-1-[[3-fluoro-5-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 59462204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).