1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide

C27H32F2N6O4 — CID 170426422

IUPAC1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(OC[C@@H]3CC(F)(F)C(=O)N3)ncc(-c3cnn(C4CCN(C)CC4)c3)c2cc1C(N)=O
InChIInChI=1S/C27H32F2N6O4/c1-15(2)39-23-9-20-19(8-21(23)24(30)36)22(16-11-32-35(13-16)18-4-6-34(3)7-5-18)12-31-25(20)38-14-17-10-27(28,29)26(37)33-17/h8-9,11-13,15,17-18H,4-7,10,14H2,1-3H3,(H2,30,36)(H,33,37)/t17-/m0/s1
InChIKeyGDVODTDOGMDVSH-KRWDZBQOSA-N
MW542.59 g/mol
LogP3.15
Rot. Bonds8

About 1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide

1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide (PubChem CID 170426422) has the molecular formula C27H32F2N6O4 and a molecular weight of 542.59 g/mol. Its IUPAC name is 1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide
PubChem CID170426422
Molecular FormulaC27H32F2N6O4
Molecular Weight542.59 g/mol
Exact Mass542.25
IUPAC Name1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(OC[C@@H]3CC(F)(F)C(=O)N3)ncc(-c3cnn(C4CCN(C)CC4)c3)c2cc1C(N)=O
InChIInChI=1S/C27H32F2N6O4/c1-15(2)39-23-9-20-19(8-21(23)24(30)36)22(16-11-32-35(13-16)18-4-6-34(3)7-5-18)12-31-25(20)38-14-17-10-27(28,29)26(37)33-17/h8-9,11-13,15,17-18H,4-7,10,14H2,1-3H3,(H2,30,36)(H,33,37)/t17-/m0/s1
InChIKeyGDVODTDOGMDVSH-KRWDZBQOSA-N
XLogP3.15
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.59
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide (CID 170426422) is 1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide is CC(C)Oc1cc2c(OC[C@@H]3CC(F)(F)C(=O)N3)ncc(-c3cnn(C4CCN(C)CC4)c3)c2cc1C(N)=O.
What is the InChIKey of 1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The InChIKey is GDVODTDOGMDVSH-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H32F2N6O4/c1-15(2)39-23-9-20-19(8-21(23)24(30)36)22(16-11-32-35(13-16)18-4-6-34(3)7-5-18)12-31-25(20)38-14-17-10-27(28,29)26(37)33-17/h8-9,11-13,15,17-18H,4-7,10,14H2,1-3H3,(H2,30,36)(H,33,37)/t17-/m0/s1.
What are the key properties of 1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide?
1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide has a molecular weight of 542.59 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide is sourced from PubChem (CID 170426422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).