N-[2-[6-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]ethyl]-4-(cyclopropylmethoxy)benzamide

C28H30F2N4O2 — CID 70693620

IUPACN-[2-[6-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]ethyl]-4-(cyclopropylmethoxy)benzamide
SMILESN[C@H]1CN(c2ccc(CCNC(=O)c3ccc(OCC4CC4)cc3)cn2)C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C28H30F2N4O2/c29-21-6-9-25(30)23(13-21)24-15-34(16-26(24)31)27-10-3-18(14-33-27)11-12-32-28(35)20-4-7-22(8-5-20)36-17-19-1-2-19/h3-10,13-14,19,24,26H,1-2,11-12,15-17,31H2,(H,32,35)/t24-,26+/m1/s1
InChIKeyYAMBDJLWOBAEIP-RSXGOPAZSA-N
MW492.57 g/mol
LogP4.05
Rot. Bonds9

About N-[2-[6-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]ethyl]-4-(cyclopropylmethoxy)benzamide

N-[2-[6-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]ethyl]-4-(cyclopropylmethoxy)benzamide (PubChem CID 70693620) has the molecular formula C28H30F2N4O2 and a molecular weight of 492.57 g/mol. Its IUPAC name is N-[2-[6-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]ethyl]-4-(cyclopropylmethoxy)benzamide.

Molecular Properties

Compound NameN-[2-[6-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]ethyl]-4-(cyclopropylmethoxy)benzamide
PubChem CID70693620
Molecular FormulaC28H30F2N4O2
Molecular Weight492.57 g/mol
Exact Mass492.23
IUPAC NameN-[2-[6-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]ethyl]-4-(cyclopropylmethoxy)benzamide
SMILESN[C@H]1CN(c2ccc(CCNC(=O)c3ccc(OCC4CC4)cc3)cn2)C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C28H30F2N4O2/c29-21-6-9-25(30)23(13-21)24-15-34(16-26(24)31)27-10-3-18(14-33-27)11-12-32-28(35)20-4-7-22(8-5-20)36-17-19-1-2-19/h3-10,13-14,19,24,26H,1-2,11-12,15-17,31H2,(H,32,35)/t24-,26+/m1/s1
InChIKeyYAMBDJLWOBAEIP-RSXGOPAZSA-N
XLogP4.05
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]ethyl]-4-(cyclopropylmethoxy)benzamide?
The IUPAC name of N-[2-[6-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]ethyl]-4-(cyclopropylmethoxy)benzamide (CID 70693620) is N-[2-[6-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]ethyl]-4-(cyclopropylmethoxy)benzamide.
What is the SMILES notation for N-[2-[6-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]ethyl]-4-(cyclopropylmethoxy)benzamide?
The canonical SMILES for N-[2-[6-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]ethyl]-4-(cyclopropylmethoxy)benzamide is N[C@H]1CN(c2ccc(CCNC(=O)c3ccc(OCC4CC4)cc3)cn2)C[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of N-[2-[6-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]ethyl]-4-(cyclopropylmethoxy)benzamide?
The InChIKey is YAMBDJLWOBAEIP-RSXGOPAZSA-N. The full InChI is InChI=1S/C28H30F2N4O2/c29-21-6-9-25(30)23(13-21)24-15-34(16-26(24)31)27-10-3-18(14-33-27)11-12-32-28(35)20-4-7-22(8-5-20)36-17-19-1-2-19/h3-10,13-14,19,24,26H,1-2,11-12,15-17,31H2,(H,32,35)/t24-,26+/m1/s1.
What are the key properties of N-[2-[6-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]ethyl]-4-(cyclopropylmethoxy)benzamide?
N-[2-[6-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]ethyl]-4-(cyclopropylmethoxy)benzamide has a molecular weight of 492.57 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]ethyl]-4-(cyclopropylmethoxy)benzamide is sourced from PubChem (CID 70693620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).