2-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-5-fluoro-N,N-dimethylbenzamide

C34H38FN5O2 — CID 175664449

IUPAC2-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-5-fluoro-N,N-dimethylbenzamide
SMILESC[C@H]1CCCN(Cc2cc3c(C4CC4)cn(-c4cc(-c5ccc(F)cc5C(=O)N(C)C)cc(C5CC5)n4)c(=O)c3[nH]2)C1
InChIInChI=1S/C34H38FN5O2/c1-20-5-4-12-39(17-20)18-25-16-27-29(21-6-7-21)19-40(34(42)32(27)36-25)31-14-23(13-30(37-31)22-8-9-22)26-11-10-24(35)15-28(26)33(41)38(2)3/h10-11,13-16,19-22,36H,4-9,12,17-18H2,1-3H3/t20-/m0/s1
InChIKeyPSMQINHMVZABFS-FQEVSTJZSA-N
MW567.71 g/mol
LogP6.21
Rot. Bonds7

About 2-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-5-fluoro-N,N-dimethylbenzamide

2-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-5-fluoro-N,N-dimethylbenzamide (PubChem CID 175664449) has the molecular formula C34H38FN5O2 and a molecular weight of 567.71 g/mol. Its IUPAC name is 2-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-5-fluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-5-fluoro-N,N-dimethylbenzamide
PubChem CID175664449
Molecular FormulaC34H38FN5O2
Molecular Weight567.71 g/mol
Exact Mass567.30
IUPAC Name2-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-5-fluoro-N,N-dimethylbenzamide
SMILESC[C@H]1CCCN(Cc2cc3c(C4CC4)cn(-c4cc(-c5ccc(F)cc5C(=O)N(C)C)cc(C5CC5)n4)c(=O)c3[nH]2)C1
InChIInChI=1S/C34H38FN5O2/c1-20-5-4-12-39(17-20)18-25-16-27-29(21-6-7-21)19-40(34(42)32(27)36-25)31-14-23(13-30(37-31)22-8-9-22)26-11-10-24(35)15-28(26)33(41)38(2)3/h10-11,13-16,19-22,36H,4-9,12,17-18H2,1-3H3/t20-/m0/s1
InChIKeyPSMQINHMVZABFS-FQEVSTJZSA-N
XLogP6.21
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.71
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-5-fluoro-N,N-dimethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-5-fluoro-N,N-dimethylbenzamide?
The IUPAC name of 2-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-5-fluoro-N,N-dimethylbenzamide (CID 175664449) is 2-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-5-fluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 2-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-5-fluoro-N,N-dimethylbenzamide?
The canonical SMILES for 2-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-5-fluoro-N,N-dimethylbenzamide is C[C@H]1CCCN(Cc2cc3c(C4CC4)cn(-c4cc(-c5ccc(F)cc5C(=O)N(C)C)cc(C5CC5)n4)c(=O)c3[nH]2)C1.
What is the InChIKey of 2-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-5-fluoro-N,N-dimethylbenzamide?
The InChIKey is PSMQINHMVZABFS-FQEVSTJZSA-N. The full InChI is InChI=1S/C34H38FN5O2/c1-20-5-4-12-39(17-20)18-25-16-27-29(21-6-7-21)19-40(34(42)32(27)36-25)31-14-23(13-30(37-31)22-8-9-22)26-11-10-24(35)15-28(26)33(41)38(2)3/h10-11,13-16,19-22,36H,4-9,12,17-18H2,1-3H3/t20-/m0/s1.
What are the key properties of 2-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-5-fluoro-N,N-dimethylbenzamide?
2-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-5-fluoro-N,N-dimethylbenzamide has a molecular weight of 567.71 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-5-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 175664449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).