N'-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine

C25H32F3N5O — CID 134199690

IUPACN'-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine
SMILESCOc1cc(NCCNCCCF)ncc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)F
InChIInChI=1S/C25H32F3N5O/c1-16-12-18-17-6-3-4-7-20(17)32-24(18)25(33(16)15-22(27)28)19-14-31-23(13-21(19)34-2)30-11-10-29-9-5-8-26/h3-4,6-7,13-14,16,22,25,29,32H,5,8-12,15H2,1-2H3,(H,30,31)/t16-,25-/m1/s1
InChIKeyLMGXBNSNQWLKCY-PUAOIOHZSA-N
MW475.56 g/mol
LogP4.53
Rot. Bonds11

About N'-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine

N'-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine (PubChem CID 134199690) has the molecular formula C25H32F3N5O and a molecular weight of 475.56 g/mol. Its IUPAC name is N'-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine
PubChem CID134199690
Molecular FormulaC25H32F3N5O
Molecular Weight475.56 g/mol
Exact Mass475.26
IUPAC NameN'-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine
SMILESCOc1cc(NCCNCCCF)ncc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)F
InChIInChI=1S/C25H32F3N5O/c1-16-12-18-17-6-3-4-7-20(17)32-24(18)25(33(16)15-22(27)28)19-14-31-23(13-21(19)34-2)30-11-10-29-9-5-8-26/h3-4,6-7,13-14,16,22,25,29,32H,5,8-12,15H2,1-2H3,(H,30,31)/t16-,25-/m1/s1
InChIKeyLMGXBNSNQWLKCY-PUAOIOHZSA-N
XLogP4.53
TPSA65.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine?
The IUPAC name of N'-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine (CID 134199690) is N'-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine?
The canonical SMILES for N'-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine is COc1cc(NCCNCCCF)ncc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)F.
What is the InChIKey of N'-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine?
The InChIKey is LMGXBNSNQWLKCY-PUAOIOHZSA-N. The full InChI is InChI=1S/C25H32F3N5O/c1-16-12-18-17-6-3-4-7-20(17)32-24(18)25(33(16)15-22(27)28)19-14-31-23(13-21(19)34-2)30-11-10-29-9-5-8-26/h3-4,6-7,13-14,16,22,25,29,32H,5,8-12,15H2,1-2H3,(H,30,31)/t16-,25-/m1/s1.
What are the key properties of N'-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine?
N'-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine has a molecular weight of 475.56 g/mol, XLogP of 4.53, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine is sourced from PubChem (CID 134199690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).