2-[1-(2-fluoroprop-2-enoyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C31H35F4N9O2 — CID 138611011

IUPAC2-[1-(2-fluoroprop-2-enoyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCN(c2c(C(F)(F)F)c(C)cc4[nH]ncc24)C3)CC1CC#N
InChIInChI=1S/C31H35F4N9O2/c1-18-13-24-23(14-37-40-24)27(26(18)31(33,34)35)42-10-7-22-25(16-42)38-30(46-17-21-5-4-9-41(21)3)39-28(22)43-11-12-44(29(45)19(2)32)20(15-43)6-8-36/h13-14,20-21H,2,4-7,9-12,15-17H2,1,3H3,(H,37,40)
InChIKeyUISWOVWHGUOGHC-UHFFFAOYSA-N
MW641.67 g/mol
LogP4.13
Rot. Bonds7

About 2-[1-(2-fluoroprop-2-enoyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

2-[1-(2-fluoroprop-2-enoyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 138611011) has the molecular formula C31H35F4N9O2 and a molecular weight of 641.67 g/mol. Its IUPAC name is 2-[1-(2-fluoroprop-2-enoyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(2-fluoroprop-2-enoyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
PubChem CID138611011
Molecular FormulaC31H35F4N9O2
Molecular Weight641.67 g/mol
Exact Mass641.28
IUPAC Name2-[1-(2-fluoroprop-2-enoyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCN(c2c(C(F)(F)F)c(C)cc4[nH]ncc24)C3)CC1CC#N
InChIInChI=1S/C31H35F4N9O2/c1-18-13-24-23(14-37-40-24)27(26(18)31(33,34)35)42-10-7-22-25(16-42)38-30(46-17-21-5-4-9-41(21)3)39-28(22)43-11-12-44(29(45)19(2)32)20(15-43)6-8-36/h13-14,20-21H,2,4-7,9-12,15-17H2,1,3H3,(H,37,40)
InChIKeyUISWOVWHGUOGHC-UHFFFAOYSA-N
XLogP4.13
TPSA117.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.67
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluoroprop-2-enoyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[1-(2-fluoroprop-2-enoyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 138611011) is 2-[1-(2-fluoroprop-2-enoyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-(2-fluoroprop-2-enoyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[1-(2-fluoroprop-2-enoyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCN(c2c(C(F)(F)F)c(C)cc4[nH]ncc24)C3)CC1CC#N.
What is the InChIKey of 2-[1-(2-fluoroprop-2-enoyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The InChIKey is UISWOVWHGUOGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F4N9O2/c1-18-13-24-23(14-37-40-24)27(26(18)31(33,34)35)42-10-7-22-25(16-42)38-30(46-17-21-5-4-9-41(21)3)39-28(22)43-11-12-44(29(45)19(2)32)20(15-43)6-8-36/h13-14,20-21H,2,4-7,9-12,15-17H2,1,3H3,(H,37,40).
What are the key properties of 2-[1-(2-fluoroprop-2-enoyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
2-[1-(2-fluoroprop-2-enoyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 641.67 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluoroprop-2-enoyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 138611011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).