N'-[5-fluoro-6-[2-[4-(2-fluoropropan-2-yl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-yl]-2-propylpropane-1,3-diamine

C23H45F2N5 — CID 145012115

IUPACN'-[5-fluoro-6-[2-[4-(2-fluoropropan-2-yl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-yl]-2-propylpropane-1,3-diamine
SMILESCCCC(CN)CNC1NCNC(N2CCCC2C2CCC(C(C)(C)F)CC2)C1F
InChIInChI=1S/C23H45F2N5/c1-4-6-16(13-26)14-27-21-20(24)22(29-15-28-21)30-12-5-7-19(30)17-8-10-18(11-9-17)23(2,3)25/h16-22,27-29H,4-15,26H2,1-3H3
InChIKeyMTCOTFAQBMUNCC-UHFFFAOYSA-N
MW429.64 g/mol
LogP3.11
Rot. Bonds9

About N'-[5-fluoro-6-[2-[4-(2-fluoropropan-2-yl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-yl]-2-propylpropane-1,3-diamine

N'-[5-fluoro-6-[2-[4-(2-fluoropropan-2-yl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-yl]-2-propylpropane-1,3-diamine (PubChem CID 145012115) has the molecular formula C23H45F2N5 and a molecular weight of 429.64 g/mol. Its IUPAC name is N'-[5-fluoro-6-[2-[4-(2-fluoropropan-2-yl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-yl]-2-propylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[5-fluoro-6-[2-[4-(2-fluoropropan-2-yl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-yl]-2-propylpropane-1,3-diamine
PubChem CID145012115
Molecular FormulaC23H45F2N5
Molecular Weight429.64 g/mol
Exact Mass429.36
IUPAC NameN'-[5-fluoro-6-[2-[4-(2-fluoropropan-2-yl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-yl]-2-propylpropane-1,3-diamine
SMILESCCCC(CN)CNC1NCNC(N2CCCC2C2CCC(C(C)(C)F)CC2)C1F
InChIInChI=1S/C23H45F2N5/c1-4-6-16(13-26)14-27-21-20(24)22(29-15-28-21)30-12-5-7-19(30)17-8-10-18(11-9-17)23(2,3)25/h16-22,27-29H,4-15,26H2,1-3H3
InChIKeyMTCOTFAQBMUNCC-UHFFFAOYSA-N
XLogP3.11
TPSA65.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.64
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N'-[5-fluoro-6-[2-[4-(2-fluoropropan-2-yl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-yl]-2-propylpropane-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[5-fluoro-6-[2-[4-(2-fluoropropan-2-yl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-yl]-2-propylpropane-1,3-diamine?
The IUPAC name of N'-[5-fluoro-6-[2-[4-(2-fluoropropan-2-yl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-yl]-2-propylpropane-1,3-diamine (CID 145012115) is N'-[5-fluoro-6-[2-[4-(2-fluoropropan-2-yl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-yl]-2-propylpropane-1,3-diamine.
What is the SMILES notation for N'-[5-fluoro-6-[2-[4-(2-fluoropropan-2-yl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-yl]-2-propylpropane-1,3-diamine?
The canonical SMILES for N'-[5-fluoro-6-[2-[4-(2-fluoropropan-2-yl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-yl]-2-propylpropane-1,3-diamine is CCCC(CN)CNC1NCNC(N2CCCC2C2CCC(C(C)(C)F)CC2)C1F.
What is the InChIKey of N'-[5-fluoro-6-[2-[4-(2-fluoropropan-2-yl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-yl]-2-propylpropane-1,3-diamine?
The InChIKey is MTCOTFAQBMUNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45F2N5/c1-4-6-16(13-26)14-27-21-20(24)22(29-15-28-21)30-12-5-7-19(30)17-8-10-18(11-9-17)23(2,3)25/h16-22,27-29H,4-15,26H2,1-3H3.
What are the key properties of N'-[5-fluoro-6-[2-[4-(2-fluoropropan-2-yl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-yl]-2-propylpropane-1,3-diamine?
N'-[5-fluoro-6-[2-[4-(2-fluoropropan-2-yl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-yl]-2-propylpropane-1,3-diamine has a molecular weight of 429.64 g/mol, XLogP of 3.11, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-fluoro-6-[2-[4-(2-fluoropropan-2-yl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-yl]-2-propylpropane-1,3-diamine is sourced from PubChem (CID 145012115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).