[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid

C23H37ClFN7O3 — CID 87210355

IUPAC[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid
SMILESCCCN(C)C[C@@H]1CCCN1c1nc(Cl)nc(NNC(=O)[C@@H](CNC(=O)O)CC2CCCC2)c1F
InChIInChI=1S/C23H37ClFN7O3/c1-3-10-31(2)14-17-9-6-11-32(17)20-18(25)19(27-22(24)28-20)29-30-21(33)16(13-26-23(34)35)12-15-7-4-5-8-15/h15-17,26H,3-14H2,1-2H3,(H,30,33)(H,34,35)(H,27,28,29)/t16-,17+/m1/s1
InChIKeyGGZWNHKMKSRRQG-SJORKVTESA-N
MW514.05 g/mol
LogP3.49
Rot. Bonds12

About [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid

[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid (PubChem CID 87210355) has the molecular formula C23H37ClFN7O3 and a molecular weight of 514.05 g/mol. Its IUPAC name is [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid.

Molecular Properties

Compound Name[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid
PubChem CID87210355
Molecular FormulaC23H37ClFN7O3
Molecular Weight514.05 g/mol
Exact Mass513.26
IUPAC Name[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid
SMILESCCCN(C)C[C@@H]1CCCN1c1nc(Cl)nc(NNC(=O)[C@@H](CNC(=O)O)CC2CCCC2)c1F
InChIInChI=1S/C23H37ClFN7O3/c1-3-10-31(2)14-17-9-6-11-32(17)20-18(25)19(27-22(24)28-20)29-30-21(33)16(13-26-23(34)35)12-15-7-4-5-8-15/h15-17,26H,3-14H2,1-2H3,(H,30,33)(H,34,35)(H,27,28,29)/t16-,17+/m1/s1
InChIKeyGGZWNHKMKSRRQG-SJORKVTESA-N
XLogP3.49
TPSA122.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.05
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid?
The IUPAC name of [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid (CID 87210355) is [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid.
What is the SMILES notation for [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid?
The canonical SMILES for [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid is CCCN(C)C[C@@H]1CCCN1c1nc(Cl)nc(NNC(=O)[C@@H](CNC(=O)O)CC2CCCC2)c1F.
What is the InChIKey of [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid?
The InChIKey is GGZWNHKMKSRRQG-SJORKVTESA-N. The full InChI is InChI=1S/C23H37ClFN7O3/c1-3-10-31(2)14-17-9-6-11-32(17)20-18(25)19(27-22(24)28-20)29-30-21(33)16(13-26-23(34)35)12-15-7-4-5-8-15/h15-17,26H,3-14H2,1-2H3,(H,30,33)(H,34,35)(H,27,28,29)/t16-,17+/m1/s1.
What are the key properties of [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid?
[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid has a molecular weight of 514.05 g/mol, XLogP of 3.49, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid is sourced from PubChem (CID 87210355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).