N-[(2S)-2-(cyclopentylmethyl)-3-[2-[2-(difluoromethyl)-6-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide

C22H34F3N7O3 — CID 87210494

IUPACN-[(2S)-2-(cyclopentylmethyl)-3-[2-[2-(difluoromethyl)-6-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
SMILESC[C@@H]1CN(c2nc(C(F)F)nc(NNC(=O)[C@@H](CC3CCCC3)CN(O)C=O)c2F)C[C@H]1N(C)C
InChIInChI=1S/C22H34F3N7O3/c1-13-9-31(11-16(13)30(2)3)21-17(23)19(26-20(27-21)18(24)25)28-29-22(34)15(10-32(35)12-33)8-14-6-4-5-7-14/h12-16,18,35H,4-11H2,1-3H3,(H,29,34)(H,26,27,28)/t13-,15+,16-/m1/s1
InChIKeyXRXCLOKXABZRTG-VNQPRFMTSA-N
MW501.55 g/mol
LogP2.43
Rot. Bonds11

About N-[(2S)-2-(cyclopentylmethyl)-3-[2-[2-(difluoromethyl)-6-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide

N-[(2S)-2-(cyclopentylmethyl)-3-[2-[2-(difluoromethyl)-6-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide (PubChem CID 87210494) has the molecular formula C22H34F3N7O3 and a molecular weight of 501.55 g/mol. Its IUPAC name is N-[(2S)-2-(cyclopentylmethyl)-3-[2-[2-(difluoromethyl)-6-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2S)-2-(cyclopentylmethyl)-3-[2-[2-(difluoromethyl)-6-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
PubChem CID87210494
Molecular FormulaC22H34F3N7O3
Molecular Weight501.55 g/mol
Exact Mass501.27
IUPAC NameN-[(2S)-2-(cyclopentylmethyl)-3-[2-[2-(difluoromethyl)-6-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
SMILESC[C@@H]1CN(c2nc(C(F)F)nc(NNC(=O)[C@@H](CC3CCCC3)CN(O)C=O)c2F)C[C@H]1N(C)C
InChIInChI=1S/C22H34F3N7O3/c1-13-9-31(11-16(13)30(2)3)21-17(23)19(26-20(27-21)18(24)25)28-29-22(34)15(10-32(35)12-33)8-14-6-4-5-7-14/h12-16,18,35H,4-11H2,1-3H3,(H,29,34)(H,26,27,28)/t13-,15+,16-/m1/s1
InChIKeyXRXCLOKXABZRTG-VNQPRFMTSA-N
XLogP2.43
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(cyclopentylmethyl)-3-[2-[2-(difluoromethyl)-6-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
The IUPAC name of N-[(2S)-2-(cyclopentylmethyl)-3-[2-[2-(difluoromethyl)-6-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide (CID 87210494) is N-[(2S)-2-(cyclopentylmethyl)-3-[2-[2-(difluoromethyl)-6-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(2S)-2-(cyclopentylmethyl)-3-[2-[2-(difluoromethyl)-6-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2S)-2-(cyclopentylmethyl)-3-[2-[2-(difluoromethyl)-6-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide is C[C@@H]1CN(c2nc(C(F)F)nc(NNC(=O)[C@@H](CC3CCCC3)CN(O)C=O)c2F)C[C@H]1N(C)C.
What is the InChIKey of N-[(2S)-2-(cyclopentylmethyl)-3-[2-[2-(difluoromethyl)-6-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
The InChIKey is XRXCLOKXABZRTG-VNQPRFMTSA-N. The full InChI is InChI=1S/C22H34F3N7O3/c1-13-9-31(11-16(13)30(2)3)21-17(23)19(26-20(27-21)18(24)25)28-29-22(34)15(10-32(35)12-33)8-14-6-4-5-7-14/h12-16,18,35H,4-11H2,1-3H3,(H,29,34)(H,26,27,28)/t13-,15+,16-/m1/s1.
What are the key properties of N-[(2S)-2-(cyclopentylmethyl)-3-[2-[2-(difluoromethyl)-6-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
N-[(2S)-2-(cyclopentylmethyl)-3-[2-[2-(difluoromethyl)-6-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide has a molecular weight of 501.55 g/mol, XLogP of 2.43, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(cyclopentylmethyl)-3-[2-[2-(difluoromethyl)-6-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide is sourced from PubChem (CID 87210494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).