2-[4-[2-[[(2S,4R)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C30H35F5N8O2 — CID 134325758

IUPAC2-[4-[2-[[(2S,4R)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C(C)C)nc3c2CCN(c2cncc(F)c2C(F)(F)F)C3)CC1CC#N
InChIInChI=1S/C30H35F5N8O2/c1-4-26(44)42-10-9-41(15-20(42)5-7-36)28-22-6-8-40(25-13-37-12-23(32)27(25)30(33,34)35)16-24(22)38-29(39-28)45-17-21-11-19(31)14-43(21)18(2)3/h4,12-13,18-21H,1,5-6,8-11,14-17H2,2-3H3/t19-,20?,21+/m1/s1
InChIKeyFTURHCZNCBCVLI-TYVLQRECSA-N
MW634.65 g/mol
LogP3.91
Rot. Bonds8

About 2-[4-[2-[[(2S,4R)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[2-[[(2S,4R)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 134325758) has the molecular formula C30H35F5N8O2 and a molecular weight of 634.65 g/mol. Its IUPAC name is 2-[4-[2-[[(2S,4R)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-[[(2S,4R)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID134325758
Molecular FormulaC30H35F5N8O2
Molecular Weight634.65 g/mol
Exact Mass634.28
IUPAC Name2-[4-[2-[[(2S,4R)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C(C)C)nc3c2CCN(c2cncc(F)c2C(F)(F)F)C3)CC1CC#N
InChIInChI=1S/C30H35F5N8O2/c1-4-26(44)42-10-9-41(15-20(42)5-7-36)28-22-6-8-40(25-13-37-12-23(32)27(25)30(33,34)35)16-24(22)38-29(39-28)45-17-21-11-19(31)14-43(21)18(2)3/h4,12-13,18-21H,1,5-6,8-11,14-17H2,2-3H3/t19-,20?,21+/m1/s1
InChIKeyFTURHCZNCBCVLI-TYVLQRECSA-N
XLogP3.91
TPSA101.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.65
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[[(2S,4R)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(2S,4R)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[4-[2-[[(2S,4R)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 134325758) is 2-[4-[2-[[(2S,4R)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-[2-[[(2S,4R)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-[2-[[(2S,4R)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C(C)C)nc3c2CCN(c2cncc(F)c2C(F)(F)F)C3)CC1CC#N.
What is the InChIKey of 2-[4-[2-[[(2S,4R)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is FTURHCZNCBCVLI-TYVLQRECSA-N. The full InChI is InChI=1S/C30H35F5N8O2/c1-4-26(44)42-10-9-41(15-20(42)5-7-36)28-22-6-8-40(25-13-37-12-23(32)27(25)30(33,34)35)16-24(22)38-29(39-28)45-17-21-11-19(31)14-43(21)18(2)3/h4,12-13,18-21H,1,5-6,8-11,14-17H2,2-3H3/t19-,20?,21+/m1/s1.
What are the key properties of 2-[4-[2-[[(2S,4R)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[4-[2-[[(2S,4R)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 634.65 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[(2S,4R)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 134325758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).