N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide

C23H25F3N4O4 — CID 129256249

IUPACN-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide
SMILESNCc1cc(-c2cc(NC(=O)C3CC3(F)F)ccn2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
InChIInChI=1S/C23H25F3N4O4/c24-17-11-30(21(32)12-31)6-4-20(17)34-19-2-1-13(7-14(19)10-27)18-8-15(3-5-28-18)29-22(33)16-9-23(16,25)26/h1-3,5,7-8,16-17,20,31H,4,6,9-12,27H2,(H,28,29,33)/t16?,17-,20+/m1/s1
InChIKeyDUIVFDPTXJDUQE-HXCIKOOASA-N
MW478.47 g/mol
LogP2.11
Rot. Bonds7

About N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide

N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 129256249) has the molecular formula C23H25F3N4O4 and a molecular weight of 478.47 g/mol. Its IUPAC name is N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide
PubChem CID129256249
Molecular FormulaC23H25F3N4O4
Molecular Weight478.47 g/mol
Exact Mass478.18
IUPAC NameN-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide
SMILESNCc1cc(-c2cc(NC(=O)C3CC3(F)F)ccn2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
InChIInChI=1S/C23H25F3N4O4/c24-17-11-30(21(32)12-31)6-4-20(17)34-19-2-1-13(7-14(19)10-27)18-8-15(3-5-28-18)29-22(33)16-9-23(16,25)26/h1-3,5,7-8,16-17,20,31H,4,6,9-12,27H2,(H,28,29,33)/t16?,17-,20+/m1/s1
InChIKeyDUIVFDPTXJDUQE-HXCIKOOASA-N
XLogP2.11
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide?
The IUPAC name of N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide (CID 129256249) is N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide is NCc1cc(-c2cc(NC(=O)C3CC3(F)F)ccn2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F.
What is the InChIKey of N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide?
The InChIKey is DUIVFDPTXJDUQE-HXCIKOOASA-N. The full InChI is InChI=1S/C23H25F3N4O4/c24-17-11-30(21(32)12-31)6-4-20(17)34-19-2-1-13(7-14(19)10-27)18-8-15(3-5-28-18)29-22(33)16-9-23(16,25)26/h1-3,5,7-8,16-17,20,31H,4,6,9-12,27H2,(H,28,29,33)/t16?,17-,20+/m1/s1.
What are the key properties of N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide?
N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 478.47 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 129256249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).