3,3-diamino-2-(5-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[(6R)-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide

C32H58FN9O2 — CID 155150646

IUPAC3,3-diamino-2-(5-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[(6R)-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCCC1C1CC[C@H](C(=O)N2CCC(N3CCCC3)CC2)NC1)C1NCC(F)(C2CCCC2)CN1
InChIInChI=1S/C32H58FN9O2/c33-32(22-5-1-2-6-22)19-38-29(39-20-32)27(28(34)35)30(43)40-26-18-36-12-9-24(26)21-7-8-25(37-17-21)31(44)42-15-10-23(11-16-42)41-13-3-4-14-41/h21-29,36-39H,1-20,34-35H2,(H,40,43)/t21?,24?,25-,26?,27?,29?,32?/m1/s1
InChIKeyVAFMYDGKNHXNJH-WYOGSSOOSA-N
MW619.88 g/mol
LogP-0.19
Rot. Bonds8

About 3,3-diamino-2-(5-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[(6R)-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(5-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[(6R)-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide (PubChem CID 155150646) has the molecular formula C32H58FN9O2 and a molecular weight of 619.88 g/mol. Its IUPAC name is 3,3-diamino-2-(5-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[(6R)-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(5-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[(6R)-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide
PubChem CID155150646
Molecular FormulaC32H58FN9O2
Molecular Weight619.88 g/mol
Exact Mass619.47
IUPAC Name3,3-diamino-2-(5-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[(6R)-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCCC1C1CC[C@H](C(=O)N2CCC(N3CCCC3)CC2)NC1)C1NCC(F)(C2CCCC2)CN1
InChIInChI=1S/C32H58FN9O2/c33-32(22-5-1-2-6-22)19-38-29(39-20-32)27(28(34)35)30(43)40-26-18-36-12-9-24(26)21-7-8-25(37-17-21)31(44)42-15-10-23(11-16-42)41-13-3-4-14-41/h21-29,36-39H,1-20,34-35H2,(H,40,43)/t21?,24?,25-,26?,27?,29?,32?/m1/s1
InChIKeyVAFMYDGKNHXNJH-WYOGSSOOSA-N
XLogP-0.19
TPSA152.81 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.88
LogP ≤ 5-0.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(5-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[(6R)-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(5-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[(6R)-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide (CID 155150646) is 3,3-diamino-2-(5-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[(6R)-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(5-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[(6R)-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(5-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[(6R)-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide is NC(N)C(C(=O)NC1CNCCC1C1CC[C@H](C(=O)N2CCC(N3CCCC3)CC2)NC1)C1NCC(F)(C2CCCC2)CN1.
What is the InChIKey of 3,3-diamino-2-(5-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[(6R)-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide?
The InChIKey is VAFMYDGKNHXNJH-WYOGSSOOSA-N. The full InChI is InChI=1S/C32H58FN9O2/c33-32(22-5-1-2-6-22)19-38-29(39-20-32)27(28(34)35)30(43)40-26-18-36-12-9-24(26)21-7-8-25(37-17-21)31(44)42-15-10-23(11-16-42)41-13-3-4-14-41/h21-29,36-39H,1-20,34-35H2,(H,40,43)/t21?,24?,25-,26?,27?,29?,32?/m1/s1.
What are the key properties of 3,3-diamino-2-(5-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[(6R)-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(5-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[(6R)-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide has a molecular weight of 619.88 g/mol, XLogP of -0.19, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(5-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[(6R)-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 155150646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).