(3R)-3-(3-chloro-2-fluorophenyl)-N-(1-ethylazetidin-3-yl)-4-fluoro-3-methyl-1-[4-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2H-pyrrolo[2,3-c]pyridin-5-amine;N-(cyclopropylidenemethyl)cyclopropanamine

C34H44ClF2N7 — CID 171524375

IUPAC(3R)-3-(3-chloro-2-fluorophenyl)-N-(1-ethylazetidin-3-yl)-4-fluoro-3-methyl-1-[4-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2H-pyrrolo[2,3-c]pyridin-5-amine;N-(cyclopropylidenemethyl)cyclopropanamine
SMILESC(NC1CC1)=C1CC1.CCN1CC(Nc2ncc3c(c2F)[C@@](C)(c2cccc(Cl)c2F)CN3c2[nH]ncc2C(C)C(C)C)C1
InChIInChI=1S/C27H33ClF2N6.C7H11N/c1-6-35-12-17(13-35)33-25-24(30)22-21(11-31-25)36(26-18(10-32-34-26)16(4)15(2)3)14-27(22,5)19-8-7-9-20(28)23(19)29;1-2-6(1)5-8-7-3-4-7/h7-11,15-17H,6,12-14H2,1-5H3,(H,31,33)(H,32,34);5,7-8H,1-4H2/t16?,27-;/m1./s1
InChIKeyHPCRLMFGUNGHJU-OXQORUPESA-N
MW624.22 g/mol
LogP7.49
Rot. Bonds9

About (3R)-3-(3-chloro-2-fluorophenyl)-N-(1-ethylazetidin-3-yl)-4-fluoro-3-methyl-1-[4-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2H-pyrrolo[2,3-c]pyridin-5-amine;N-(cyclopropylidenemethyl)cyclopropanamine

(3R)-3-(3-chloro-2-fluorophenyl)-N-(1-ethylazetidin-3-yl)-4-fluoro-3-methyl-1-[4-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2H-pyrrolo[2,3-c]pyridin-5-amine;N-(cyclopropylidenemethyl)cyclopropanamine (PubChem CID 171524375) has the molecular formula C34H44ClF2N7 and a molecular weight of 624.22 g/mol. Its IUPAC name is (3R)-3-(3-chloro-2-fluorophenyl)-N-(1-ethylazetidin-3-yl)-4-fluoro-3-methyl-1-[4-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2H-pyrrolo[2,3-c]pyridin-5-amine;N-(cyclopropylidenemethyl)cyclopropanamine.

Molecular Properties

Compound Name(3R)-3-(3-chloro-2-fluorophenyl)-N-(1-ethylazetidin-3-yl)-4-fluoro-3-methyl-1-[4-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2H-pyrrolo[2,3-c]pyridin-5-amine;N-(cyclopropylidenemethyl)cyclopropanamine
PubChem CID171524375
Molecular FormulaC34H44ClF2N7
Molecular Weight624.22 g/mol
Exact Mass623.33
IUPAC Name(3R)-3-(3-chloro-2-fluorophenyl)-N-(1-ethylazetidin-3-yl)-4-fluoro-3-methyl-1-[4-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2H-pyrrolo[2,3-c]pyridin-5-amine;N-(cyclopropylidenemethyl)cyclopropanamine
SMILESC(NC1CC1)=C1CC1.CCN1CC(Nc2ncc3c(c2F)[C@@](C)(c2cccc(Cl)c2F)CN3c2[nH]ncc2C(C)C(C)C)C1
InChIInChI=1S/C27H33ClF2N6.C7H11N/c1-6-35-12-17(13-35)33-25-24(30)22-21(11-31-25)36(26-18(10-32-34-26)16(4)15(2)3)14-27(22,5)19-8-7-9-20(28)23(19)29;1-2-6(1)5-8-7-3-4-7/h7-11,15-17H,6,12-14H2,1-5H3,(H,31,33)(H,32,34);5,7-8H,1-4H2/t16?,27-;/m1./s1
InChIKeyHPCRLMFGUNGHJU-OXQORUPESA-N
XLogP7.49
TPSA72.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.22
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R)-3-(3-chloro-2-fluorophenyl)-N-(1-ethylazetidin-3-yl)-4-fluoro-3-methyl-1-[4-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2H-pyrrolo[2,3-c]pyridin-5-amine;N-(cyclopropylidenemethyl)cyclopropanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-chloro-2-fluorophenyl)-N-(1-ethylazetidin-3-yl)-4-fluoro-3-methyl-1-[4-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2H-pyrrolo[2,3-c]pyridin-5-amine;N-(cyclopropylidenemethyl)cyclopropanamine?
The IUPAC name of (3R)-3-(3-chloro-2-fluorophenyl)-N-(1-ethylazetidin-3-yl)-4-fluoro-3-methyl-1-[4-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2H-pyrrolo[2,3-c]pyridin-5-amine;N-(cyclopropylidenemethyl)cyclopropanamine (CID 171524375) is (3R)-3-(3-chloro-2-fluorophenyl)-N-(1-ethylazetidin-3-yl)-4-fluoro-3-methyl-1-[4-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2H-pyrrolo[2,3-c]pyridin-5-amine;N-(cyclopropylidenemethyl)cyclopropanamine.
What is the SMILES notation for (3R)-3-(3-chloro-2-fluorophenyl)-N-(1-ethylazetidin-3-yl)-4-fluoro-3-methyl-1-[4-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2H-pyrrolo[2,3-c]pyridin-5-amine;N-(cyclopropylidenemethyl)cyclopropanamine?
The canonical SMILES for (3R)-3-(3-chloro-2-fluorophenyl)-N-(1-ethylazetidin-3-yl)-4-fluoro-3-methyl-1-[4-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2H-pyrrolo[2,3-c]pyridin-5-amine;N-(cyclopropylidenemethyl)cyclopropanamine is C(NC1CC1)=C1CC1.CCN1CC(Nc2ncc3c(c2F)[C@@](C)(c2cccc(Cl)c2F)CN3c2[nH]ncc2C(C)C(C)C)C1.
What is the InChIKey of (3R)-3-(3-chloro-2-fluorophenyl)-N-(1-ethylazetidin-3-yl)-4-fluoro-3-methyl-1-[4-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2H-pyrrolo[2,3-c]pyridin-5-amine;N-(cyclopropylidenemethyl)cyclopropanamine?
The InChIKey is HPCRLMFGUNGHJU-OXQORUPESA-N. The full InChI is InChI=1S/C27H33ClF2N6.C7H11N/c1-6-35-12-17(13-35)33-25-24(30)22-21(11-31-25)36(26-18(10-32-34-26)16(4)15(2)3)14-27(22,5)19-8-7-9-20(28)23(19)29;1-2-6(1)5-8-7-3-4-7/h7-11,15-17H,6,12-14H2,1-5H3,(H,31,33)(H,32,34);5,7-8H,1-4H2/t16?,27-;/m1./s1.
What are the key properties of (3R)-3-(3-chloro-2-fluorophenyl)-N-(1-ethylazetidin-3-yl)-4-fluoro-3-methyl-1-[4-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2H-pyrrolo[2,3-c]pyridin-5-amine;N-(cyclopropylidenemethyl)cyclopropanamine?
(3R)-3-(3-chloro-2-fluorophenyl)-N-(1-ethylazetidin-3-yl)-4-fluoro-3-methyl-1-[4-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2H-pyrrolo[2,3-c]pyridin-5-amine;N-(cyclopropylidenemethyl)cyclopropanamine has a molecular weight of 624.22 g/mol, XLogP of 7.49, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-chloro-2-fluorophenyl)-N-(1-ethylazetidin-3-yl)-4-fluoro-3-methyl-1-[4-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2H-pyrrolo[2,3-c]pyridin-5-amine;N-(cyclopropylidenemethyl)cyclopropanamine is sourced from PubChem (CID 171524375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).