4-N-(1,3-difluoropropan-2-yl)-2-N-[6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-yl]-5-pyrrolidin-2-ylpent-1-ene-2,4-diamine

C26H33F2N5 — CID 142562992

IUPAC4-N-(1,3-difluoropropan-2-yl)-2-N-[6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-yl]-5-pyrrolidin-2-ylpent-1-ene-2,4-diamine
SMILESC=C(CC(CC1CCCN1)NC(CF)CF)Nc1cc2cc(C3=CN=C(C)C3)ccc2cn1
InChIInChI=1S/C26H33F2N5/c1-17-8-22(16-30-17)19-5-6-20-15-31-26(11-21(20)10-19)32-18(2)9-24(33-25(13-27)14-28)12-23-4-3-7-29-23/h5-6,10-11,15-16,23-25,29,33H,2-4,7-9,12-14H2,1H3,(H,31,32)
InChIKeyFKELSRVRBPNHMG-UHFFFAOYSA-N
MW453.58 g/mol
LogP5.16
Rot. Bonds11

About 4-N-(1,3-difluoropropan-2-yl)-2-N-[6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-yl]-5-pyrrolidin-2-ylpent-1-ene-2,4-diamine

4-N-(1,3-difluoropropan-2-yl)-2-N-[6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-yl]-5-pyrrolidin-2-ylpent-1-ene-2,4-diamine (PubChem CID 142562992) has the molecular formula C26H33F2N5 and a molecular weight of 453.58 g/mol. Its IUPAC name is 4-N-(1,3-difluoropropan-2-yl)-2-N-[6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-yl]-5-pyrrolidin-2-ylpent-1-ene-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-difluoropropan-2-yl)-2-N-[6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-yl]-5-pyrrolidin-2-ylpent-1-ene-2,4-diamine
PubChem CID142562992
Molecular FormulaC26H33F2N5
Molecular Weight453.58 g/mol
Exact Mass453.27
IUPAC Name4-N-(1,3-difluoropropan-2-yl)-2-N-[6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-yl]-5-pyrrolidin-2-ylpent-1-ene-2,4-diamine
SMILESC=C(CC(CC1CCCN1)NC(CF)CF)Nc1cc2cc(C3=CN=C(C)C3)ccc2cn1
InChIInChI=1S/C26H33F2N5/c1-17-8-22(16-30-17)19-5-6-20-15-31-26(11-21(20)10-19)32-18(2)9-24(33-25(13-27)14-28)12-23-4-3-7-29-23/h5-6,10-11,15-16,23-25,29,33H,2-4,7-9,12-14H2,1H3,(H,31,32)
InChIKeyFKELSRVRBPNHMG-UHFFFAOYSA-N
XLogP5.16
TPSA61.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-difluoropropan-2-yl)-2-N-[6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-yl]-5-pyrrolidin-2-ylpent-1-ene-2,4-diamine?
The IUPAC name of 4-N-(1,3-difluoropropan-2-yl)-2-N-[6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-yl]-5-pyrrolidin-2-ylpent-1-ene-2,4-diamine (CID 142562992) is 4-N-(1,3-difluoropropan-2-yl)-2-N-[6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-yl]-5-pyrrolidin-2-ylpent-1-ene-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-difluoropropan-2-yl)-2-N-[6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-yl]-5-pyrrolidin-2-ylpent-1-ene-2,4-diamine?
The canonical SMILES for 4-N-(1,3-difluoropropan-2-yl)-2-N-[6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-yl]-5-pyrrolidin-2-ylpent-1-ene-2,4-diamine is C=C(CC(CC1CCCN1)NC(CF)CF)Nc1cc2cc(C3=CN=C(C)C3)ccc2cn1.
What is the InChIKey of 4-N-(1,3-difluoropropan-2-yl)-2-N-[6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-yl]-5-pyrrolidin-2-ylpent-1-ene-2,4-diamine?
The InChIKey is FKELSRVRBPNHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N5/c1-17-8-22(16-30-17)19-5-6-20-15-31-26(11-21(20)10-19)32-18(2)9-24(33-25(13-27)14-28)12-23-4-3-7-29-23/h5-6,10-11,15-16,23-25,29,33H,2-4,7-9,12-14H2,1H3,(H,31,32).
What are the key properties of 4-N-(1,3-difluoropropan-2-yl)-2-N-[6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-yl]-5-pyrrolidin-2-ylpent-1-ene-2,4-diamine?
4-N-(1,3-difluoropropan-2-yl)-2-N-[6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-yl]-5-pyrrolidin-2-ylpent-1-ene-2,4-diamine has a molecular weight of 453.58 g/mol, XLogP of 5.16, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-difluoropropan-2-yl)-2-N-[6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-yl]-5-pyrrolidin-2-ylpent-1-ene-2,4-diamine is sourced from PubChem (CID 142562992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).